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martini_v2.2_PEG.itp
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martini_v2.2_PEG.itp
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; MARTINI FORCEFIELD V2.2
; Including the interaction parameters for new PEG model, SNP (last updated 16-jul-2018)
;
; please cite:
;
; “Optimizing Protein-Polymer Interactions in a Poly(ethylene glycol) Coarse-Grained Model”
; Ramezanghorbani, F.; Lin, P.;Colina, C. M.
; J. Phys. Chem. B, 2018
; DOI: 10.1021/acs.jpcb.8b05359
;
; NOTE 1: Bead definitinions in this file have not been changed with respect to
; martini_v2.1.itp. This file is purely here for clarity sake. Differences
; between V2.1 and V2.2 are created by the martinize script and can be found
; in martini_v2.2_aminoacids.itp.
; SJ MARRINK (last modified: 04-12-2012 by DdJ)
;
; please cite:
;
; D.H. de Jong, G. Singh, W.F.D. Bennet, C. Arnarez, T.A. Wassenaar, L.V. Schafer,
; X. Periole, D.P. Tieleman, S.J. Marrink.
; Improved Parameters for the Martini Coarse-Grained Protein Force Field
; J. Chem. Theory Comput., DOI: 10.1021/ct300646g
; L. Monticelli, S. Kandasamy, X. Periole, R. Larson, D.P. Tieleman, S.J. Marrink.
; The MARTINI coarse grained force field: extension to proteins.
; J. Chem. Th. Comp., 4:819-834, 2008.
;
; S.J. Marrink, H.J. Risselada, S. Yefimov, D.P. Tieleman, A.H. de Vries.
; The MARTINI forcefield: coarse grained model for biomolecular simulations.
; JPC-B, 111:7812-7824, 2007.
;
; and (if using lipid topologies):
;
; S.J. Marrink, A.H. de Vries, A.E. Mark.
; Coarse grained model for semi-quantitative lipid simulations.
; JPC-B, 108:750-760, 2004.
[ defaults ]
1 1
[ atomtypes ]
; Currently eighteen particle types are defined, divided into four main categories
; (P, polar; N, intermediate; C, apolar; Q, charged)
; each of which has a number of sublevels (0,a,d, or ad)
; subtype 0 has no hydrogen bond forming capacities,
; subtype d has some hydrogen donor capacities,
; subtype a some hydrogen acceptor capacities,
; and subtype da has both donor and acceptor capacities
; or (1,2,3,4,5) where subtype 5 is more polar than 1.
; Two main classes of particles are furthermore distinguished, namely
; STANDARD particles which are mapped using a 4:1 mapping scheme, and
; RING particles which are used for ring compounds mapped 2-3:1.
; A special BIG particle type is defined in addition to prevent freezing of CG water.
; Two AMINO acid particle types are used to avoid Q-C clashes inside proteins.
; For reasons of computational efficiency, all particle masses are set to 72 amu,
; except for ring types which are set to 45 amu.
; For realistic dynamics, the particle masses should be adapted.
; This might require a reduction of the integration timestep, however.
; name mass charge ptype c6 c12
; STANDARD types, 4:1 mapping
; polar type
P5 72.0 0.000 A 0.0 0.0
P4 72.0 0.000 A 0.0 0.0
P3 72.0 0.000 A 0.0 0.0
P2 72.0 0.000 A 0.0 0.0
P1 72.0 0.000 A 0.0 0.0
; intermediate polar
Nda 72.0 0.000 A 0.0 0.0
Nd 72.0 0.000 A 0.0 0.0
Na 72.0 0.000 A 0.0 0.0
N0 72.0 0.000 A 0.0 0.0
; apolar
C5 72.0 0.000 A 0.0 0.0
C4 72.0 0.000 A 0.0 0.0
C3 72.0 0.000 A 0.0 0.0
C2 72.0 0.000 A 0.0 0.0
C1 72.0 0.000 A 0.0 0.0
; charged
Qda 72.0 0.000 A 0.0 0.0
Qd 72.0 0.000 A 0.0 0.0
Qa 72.0 0.000 A 0.0 0.0
Q0 72.0 0.000 A 0.0 0.0
; RING types, 2-3:1 mapping
SP5 45.0 0.000 A 0.0 0.0
SP4 45.0 0.000 A 0.0 0.0
SP3 45.0 0.000 A 0.0 0.0
SP2 45.0 0.000 A 0.0 0.0
SP1 45.0 0.000 A 0.0 0.0
SNda 45.0 0.000 A 0.0 0.0
SNd 45.0 0.000 A 0.0 0.0
SNa 45.0 0.000 A 0.0 0.0
SN0 45.0 0.000 A 0.0 0.0
SC5 45.0 0.000 A 0.0 0.0
SC4 45.0 0.000 A 0.0 0.0
SC3 45.0 0.000 A 0.0 0.0
SC2 45.0 0.000 A 0.0 0.0
SC1 45.0 0.000 A 0.0 0.0
SQda 45.0 0.000 A 0.0 0.0
SQd 45.0 0.000 A 0.0 0.0
SQa 45.0 0.000 A 0.0 0.0
SQ0 45.0 0.000 A 0.0 0.0
; AMINO ACIDS (required for Q-C interactions inside proteins)
AC2 72.0 0.000 A 0.0 0.0
AC1 72.0 0.000 A 0.0 0.0
; BIG particle type (to prevent freezing of water)
BP4 72.0 0.000 A 0.0 0.0
; CARBON NANOPARTICLES
CNP 45.0 0.000 A 0.0 0.0
; polystyrene
STY 45.0 0.000 A 0.0 0.0 ; ring bead
SCY 45.0 0.000 A 0.0 0.0 ; backbone bead
; PEG
NP 72.0 0.000 A 0.0 0.0
SNP 45.0 0.000 A 0.0 0.0
[ nonbond_params ]
; levels of LJ interaction:
; O - supra attractive: (eps=5.6, s=0.47)
; I - attractive: (eps=5.0, s=0.47)
; II - almost attractive: (eps=4.5, s=0.47)
; III - semi attractive: (eps=4.0, s=0.47)
; IV - intermediate: (eps=3.5, s=0.47)
; V - almost intermediate: (eps=3.1, s=0.47)
; VI - semi repulsive: (eps=2.7, s=0.47)
; VII - almost repulsive: (eps=2.3, s=0.47)
; VIII - repulsive: (eps=2.0, s=0.47)
; IX - super repulsive: (eps=2.0, s=0.62)
;
; RINGS: for ring-ring interactions eps is reduced to 75%, sigma=0.43.
; i j funda c6 c12
; self terms
P5 P5 1 0.24145E-00 0.26027E-02 ; supra attractive
SP5 SP5 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43
P4 P4 1 0.21558E-00 0.23238E-02 ; attractive
BP4 BP4 1 0.21558E-00 0.23238E-02 ; attractive
SP4 SP4 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43
P3 P3 1 0.21558E-00 0.23238E-02 ; attractive
SP3 SP3 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43
P2 P2 1 0.19402E-00 0.20914E-02 ; almost attractive
SP2 SP2 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43
P1 P1 1 0.19402E-00 0.20914E-02 ; almost attractive
SP1 SP1 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43
Nda Nda 1 0.19402E-00 0.20914E-02 ; almost attractive
SNda SNda 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43
Nd Nd 1 0.17246E-00 0.18590E-02 ; semi attractive
SNd SNd 1 0.75856E-01 0.47952E-03 ; 75semi attractive, s=0.43
Na Na 1 0.17246E-00 0.18590E-02 ; semi attractive
SNa SNa 1 0.75856E-01 0.47952E-03 ; 75semi attractive, s=0.43
N0 N0 1 0.15091E-00 0.16267E-02 ; intermediate
;SN0 SN0 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43; peg
SN0 SN0 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43
C5 C5 1 0.15091E-00 0.16267E-02 ; intermediate
SC5 SC5 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43
C4 C4 1 0.15091E-00 0.16267E-02 ; intermediate
SC4 SC4 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43
C3 C3 1 0.15091E-00 0.16267E-02 ; intermediate
SC3 SC3 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43
C2 C2 1 0.15091E-00 0.16267E-02 ; intermediate
AC2 AC2 1 0.15091E-00 0.16267E-02 ; intermediate
SC2 SC2 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43
C1 C1 1 0.15091E-00 0.16267E-02 ; intermediate
AC1 AC1 1 0.15091E-00 0.16267E-02 ; intermediate
SC1 SC1 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43
Qda Qda 1 0.24145E-00 0.26027E-02 ; supra attractive
SQda SQda 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43
Qd Qd 1 0.21558E-00 0.23238E-02 ; attractive
SQd SQd 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43
Qa Qa 1 0.21558E-00 0.23238E-02 ; attractive
SQa SQa 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43
Q0 Q0 1 0.15091E-00 0.16267E-02 ; intermediate
SQ0 SQ0 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43
; cross terms
P5 SP5 1 0.24145E-00 0.26027E-02 ; supra attractive
P5 P4 1 0.24145E-00 0.26027E-02 ; supra attractive
P5 BP4 1 0.24145E-00 0.26027E-02 ; supra attractive
P5 SP4 1 0.24145E-00 0.26027E-02 ; supra attractive
P5 P3 1 0.24145E-00 0.26027E-02 ; supra attractive
P5 SP3 1 0.24145E-00 0.26027E-02 ; supra attractive
P5 P2 1 0.24145E-00 0.26027E-02 ; supra attractive
P5 SP2 1 0.24145E-00 0.26027E-02 ; supra attractive
P5 P1 1 0.24145E-00 0.26027E-02 ; supra attractive
P5 SP1 1 0.24145E-00 0.26027E-02 ; supra attractive
P5 Nda 1 0.21558E-00 0.23238E-02 ; attractive
P5 SNda 1 0.21558E-00 0.23238E-02 ; attractive
P5 Nd 1 0.21558E-00 0.23238E-02 ; attractive
P5 SNd 1 0.21558E-00 0.23238E-02 ; attractive
P5 Na 1 0.21558E-00 0.23238E-02 ; attractive
P5 SNa 1 0.21558E-00 0.23238E-02 ; attractive
P5 N0 1 0.15091E-00 0.16267E-02 ; intermediate
P5 SN0 1 0.15091E-00 0.16267E-02 ; intermediate
P5 C5 1 0.13366E-00 0.14408E-02 ; almost intermediate
P5 SC5 1 0.13366E-00 0.14408E-02 ; almost intermediate
P5 C4 1 0.11642E-00 0.12549E-02 ; semi repulsive
P5 SC4 1 0.11642E-00 0.12549E-02 ; semi repulsive
P5 C3 1 0.11642E-00 0.12549E-02 ; semi repulsive
P5 SC3 1 0.11642E-00 0.12549E-02 ; semi repulsive
P5 C2 1 0.99167E-01 0.10690E-02 ; almost repulsive
P5 AC2 1 0.99167E-01 0.10690E-02 ; almost repulsive
P5 SC2 1 0.99167E-01 0.10690E-02 ; almost repulsive
P5 C1 1 0.86233E-01 0.92953E-03 ; repulsive
P5 AC1 1 0.86233E-01 0.92953E-03 ; repulsive
P5 SC1 1 0.86233E-01 0.92953E-03 ; repulsive
P5 Qda 1 0.24145E-00 0.26027E-02 ; supra attractive
P5 SQda 1 0.24145E-00 0.26027E-02 ; supra attractive
P5 Qd 1 0.24145E-00 0.26027E-02 ; supra attractive
P5 SQd 1 0.24145E-00 0.26027E-02 ; supra attractive
P5 Qa 1 0.24145E-00 0.26027E-02 ; supra attractive
P5 SQa 1 0.24145E-00 0.26027E-02 ; supra attractive
P5 Q0 1 0.21558E-00 0.23238E-02 ; attractive
P5 SQ0 1 0.21558E-00 0.23238E-02 ; attractive
SP5 P4 1 0.24145E-00 0.26027E-02 ; supra attractive
SP5 BP4 1 0.24145E-00 0.26027E-02 ; supra attractive
SP5 SP4 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43
SP5 P3 1 0.24145E-00 0.26027E-02 ; supra attractive
SP5 SP3 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43
SP5 P2 1 0.24145E-00 0.26027E-02 ; supra attractive
SP5 SP2 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43
SP5 P1 1 0.24145E-00 0.26027E-02 ; supra attractive
SP5 SP1 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43
SP5 Nda 1 0.21558E-00 0.23238E-02 ; attractive
SP5 SNda 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43
SP5 Nd 1 0.21558E-00 0.23238E-02 ; attractive
SP5 SNd 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43
SP5 Na 1 0.21558E-00 0.23238E-02 ; attractive
SP5 SNa 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43
SP5 N0 1 0.15091E-00 0.16267E-02 ; intermediate
SP5 SN0 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43
SP5 C5 1 0.13366E-00 0.14408E-02 ; almost intermediate
SP5 SC5 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43
SP5 C4 1 0.11642E-00 0.12549E-02 ; semi repulsive
SP5 SC4 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43
SP5 C3 1 0.11642E-00 0.12549E-02 ; semi repulsive
SP5 SC3 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43
SP5 C2 1 0.99167E-01 0.10690E-02 ; almost repulsive
SP5 AC2 1 0.99167E-01 0.10690E-02 ; almost repulsive
SP5 SC2 1 0.43617E-01 0.27572E-03 ; 75almost repulsive, s=0.43
SP5 C1 1 0.86233E-01 0.92953E-03 ; repulsive
SP5 AC1 1 0.86233E-01 0.92953E-03 ; repulsive
SP5 SC1 1 0.37928E-01 0.23976E-03 ; 75repulsive, s=0.43
SP5 Qda 1 0.24145E-00 0.26027E-02 ; supra attractive
SP5 SQda 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43
SP5 Qd 1 0.24145E-00 0.26027E-02 ; supra attractive
SP5 SQd 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43
SP5 Qa 1 0.24145E-00 0.26027E-02 ; supra attractive
SP5 SQa 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43
SP5 Q0 1 0.21558E-00 0.23238E-02 ; attractive
SP5 SQ0 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43
P4 BP4 1 0.76824E-00 0.26348E-01 ; supra attractive, s=0.57
P4 SP4 1 0.21558E-00 0.23238E-02 ; attractive
P4 P3 1 0.21558E-00 0.23238E-02 ; attractive
P4 SP3 1 0.21558E-00 0.23238E-02 ; attractive
P4 P2 1 0.19402E-00 0.20914E-02 ; almost attractive
P4 SP2 1 0.19402E-00 0.20914E-02 ; almost attractive
P4 P1 1 0.19402E-00 0.20914E-02 ; almost attractive
P4 SP1 1 0.19402E-00 0.20914E-02 ; almost attractive
P4 Nda 1 0.17246E-00 0.18590E-02 ; semi attractive
P4 SNda 1 0.17246E-00 0.18590E-02 ; semi attractive
P4 Nd 1 0.17246E-00 0.18590E-02 ; semi attractive
P4 SNd 1 0.17246E-00 0.18590E-02 ; semi attractive
P4 Na 1 0.17246E-00 0.18590E-02 ; semi attractive
P4 SNa 1 0.17246E-00 0.18590E-02 ; semi attractive
P4 N0 1 0.15091E-00 0.16267E-02 ; intermediate
;P4 SN0 1 0.15091E-00 0.16267E-02 ; intermediate; peg
P4 SN0 1 0.17246E-00 0.18590E-02 ; semi attractive
P4 C5 1 0.13366E-00 0.14408E-02 ; almost intermediate
P4 SC5 1 0.13366E-00 0.14408E-02 ; almost intermediate
P4 C4 1 0.11642E-00 0.12549E-02 ; semi repulsive
P4 SC4 1 0.11642E-00 0.12549E-02 ; semi repulsive
P4 C3 1 0.11642E-00 0.12549E-02 ; semi repulsive
P4 SC3 1 0.11642E-00 0.12549E-02 ; semi repulsive
P4 C2 1 0.99167E-01 0.10690E-02 ; almost repulsive
P4 AC2 1 0.99167E-01 0.10690E-02 ; almost repulsive
P4 SC2 1 0.99167E-01 0.10690E-02 ; almost repulsive
P4 C1 1 0.86233E-01 0.92953E-03 ; repulsive
P4 AC1 1 0.86233E-01 0.92953E-03 ; repulsive
P4 SC1 1 0.86233E-01 0.92953E-03 ; repulsive
P4 Qda 1 0.24145E-00 0.26027E-02 ; supra attractive
P4 SQda 1 0.24145E-00 0.26027E-02 ; supra attractive
P4 Qd 1 0.24145E-00 0.26027E-02 ; supra attractive
P4 SQd 1 0.24145E-00 0.26027E-02 ; supra attractive
P4 Qa 1 0.24145E-00 0.26027E-02 ; supra attractive
P4 SQa 1 0.24145E-00 0.26027E-02 ; supra attractive
P4 Q0 1 0.24145E-00 0.26027E-02 ; supra attractive
P4 SQ0 1 0.24145E-00 0.26027E-02 ; supra attractive
BP4 SP4 1 0.21558E-00 0.23238E-02 ; attractive
BP4 P3 1 0.21558E-00 0.23238E-02 ; attractive
BP4 SP3 1 0.21558E-00 0.23238E-02 ; attractive
BP4 P2 1 0.19402E-00 0.20914E-02 ; almost attractive
BP4 SP2 1 0.19402E-00 0.20914E-02 ; almost attractive
BP4 P1 1 0.19402E-00 0.20914E-02 ; almost attractive
BP4 SP1 1 0.19402E-00 0.20914E-02 ; almost attractive
BP4 Nda 1 0.17246E-00 0.18590E-02 ; semi attractive
BP4 SNda 1 0.17246E-00 0.18590E-02 ; semi attractive
BP4 Nd 1 0.17246E-00 0.18590E-02 ; semi attractive
BP4 SNd 1 0.17246E-00 0.18590E-02 ; semi attractive
BP4 Na 1 0.17246E-00 0.18590E-02 ; semi attractive
BP4 SNa 1 0.17246E-00 0.18590E-02 ; semi attractive
BP4 N0 1 0.15091E-00 0.16267E-02 ; intermediate
BP4 SN0 1 0.15091E-00 0.16267E-02 ; intermediate
BP4 C5 1 0.13366E-00 0.14408E-02 ; almost intermediate
BP4 SC5 1 0.13366E-00 0.14408E-02 ; almost intermediate
BP4 C4 1 0.11642E-00 0.12549E-02 ; semi repulsive
BP4 SC4 1 0.11642E-00 0.12549E-02 ; semi repulsive
BP4 C3 1 0.11642E-00 0.12549E-02 ; semi repulsive
BP4 SC3 1 0.11642E-00 0.12549E-02 ; semi repulsive
BP4 C2 1 0.99167E-01 0.10690E-02 ; almost repulsive
BP4 AC2 1 0.99167E-01 0.10690E-02 ; almost repulsive
BP4 SC2 1 0.99167E-01 0.10690E-02 ; almost repulsive
BP4 C1 1 0.86233E-01 0.92953E-03 ; repulsive
BP4 AC1 1 0.86233E-01 0.92953E-03 ; repulsive
BP4 SC1 1 0.86233E-01 0.92953E-03 ; repulsive
BP4 Qda 1 0.24145E-00 0.26027E-02 ; supra attractive
BP4 SQda 1 0.24145E-00 0.26027E-02 ; supra attractive
BP4 Qd 1 0.24145E-00 0.26027E-02 ; supra attractive
BP4 SQd 1 0.24145E-00 0.26027E-02 ; supra attractive
BP4 Qa 1 0.24145E-00 0.26027E-02 ; supra attractive
BP4 SQa 1 0.24145E-00 0.26027E-02 ; supra attractive
BP4 Q0 1 0.24145E-00 0.26027E-02 ; supra attractive
BP4 SQ0 1 0.24145E-00 0.26027E-02 ; supra attractive
SP4 P3 1 0.21558E-00 0.23238E-02 ; attractive
SP4 SP3 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43
SP4 P2 1 0.19402E-00 0.20914E-02 ; almost attractive
SP4 SP2 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43
SP4 P1 1 0.19402E-00 0.20914E-02 ; almost attractive
SP4 SP1 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43
SP4 Nda 1 0.17246E-00 0.18590E-02 ; semi attractive
SP4 SNda 1 0.75856E-01 0.47952E-03 ; 75semi attractive, s=0.43
SP4 Nd 1 0.17246E-00 0.18590E-02 ; semi attractive
SP4 SNd 1 0.75856E-01 0.47952E-03 ; 75semi attractive, s=0.43
SP4 Na 1 0.17246E-00 0.18590E-02 ; semi attractive
SP4 SNa 1 0.75856E-01 0.47952E-03 ; 75semi attractive, s=0.43
SP4 N0 1 0.15091E-00 0.16267E-02 ; intermediate
SP4 SN0 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43
SP4 C5 1 0.13366E-00 0.14408E-02 ; almost intermediate
SP4 SC5 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43
SP4 C4 1 0.11642E-00 0.12549E-02 ; semi repulsive
SP4 SC4 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43
SP4 C3 1 0.11642E-00 0.12549E-02 ; semi repulsive
SP4 SC3 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43
SP4 C2 1 0.99167E-01 0.10690E-02 ; almost repulsive
SP4 AC2 1 0.99167E-01 0.10690E-02 ; almost repulsive
SP4 SC2 1 0.43617E-01 0.27572E-03 ; 75almost repulsive, s=0.43
SP4 C1 1 0.86233E-01 0.92953E-03 ; repulsive
SP4 AC1 1 0.86233E-01 0.92953E-03 ; repulsive
SP4 SC1 1 0.37928E-01 0.23976E-03 ; 75repulsive, s=0.43
SP4 Qda 1 0.24145E-00 0.26027E-02 ; supra attractive
SP4 SQda 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43
SP4 Qd 1 0.24145E-00 0.26027E-02 ; supra attractive
SP4 SQd 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43
SP4 Qa 1 0.24145E-00 0.26027E-02 ; supra attractive
SP4 SQa 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43
SP4 Q0 1 0.24145E-00 0.26027E-02 ; supra attractive
SP4 SQ0 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43
P3 SP3 1 0.21558E-00 0.23238E-02 ; attractive
P3 P2 1 0.19402E-00 0.20914E-02 ; almost attractive
P3 SP2 1 0.19402E-00 0.20914E-02 ; almost attractive
P3 P1 1 0.19402E-00 0.20914E-02 ; almost attractive
P3 SP1 1 0.19402E-00 0.20914E-02 ; almost attractive
P3 Nda 1 0.19402E-00 0.20914E-02 ; almost attractive
P3 SNda 1 0.19402E-00 0.20914E-02 ; almost attractive
P3 Nd 1 0.19402E-00 0.20914E-02 ; almost attractive
P3 SNd 1 0.19402E-00 0.20914E-02 ; almost attractive
P3 Na 1 0.19402E-00 0.20914E-02 ; almost attractive
P3 SNa 1 0.19402E-00 0.20914E-02 ; almost attractive
P3 N0 1 0.15091E-00 0.16267E-02 ; intermediate
P3 SN0 1 0.15091E-00 0.16267E-02 ; intermediate
P3 C5 1 0.15091E-00 0.16267E-02 ; intermediate
P3 SC5 1 0.15091E-00 0.16267E-02 ; intermediate
P3 C4 1 0.13366E-00 0.14408E-02 ; almost intermediate
P3 SC4 1 0.13366E-00 0.14408E-02 ; almost intermediate
P3 C3 1 0.13366E-00 0.14408E-02 ; almost intermediate
P3 SC3 1 0.13366E-00 0.14408E-02 ; almost intermediate
P3 C2 1 0.11642E-00 0.12549E-02 ; semi repulsive
P3 AC2 1 0.11642E-00 0.12549E-02 ; semi repulsive
P3 SC2 1 0.11642E-00 0.12549E-02 ; semi repulsive
P3 C1 1 0.99167E-01 0.10690E-02 ; almost repulsive
P3 AC1 1 0.99167E-01 0.10690E-02 ; almost repulsive
P3 SC1 1 0.99167E-01 0.10690E-02 ; almost repulsive
P3 Qda 1 0.24145E-00 0.26027E-02 ; supra attractive
P3 SQda 1 0.24145E-00 0.26027E-02 ; supra attractive
P3 Qd 1 0.24145E-00 0.26027E-02 ; supra attractive
P3 SQd 1 0.24145E-00 0.26027E-02 ; supra attractive
P3 Qa 1 0.24145E-00 0.26027E-02 ; supra attractive
P3 SQa 1 0.24145E-00 0.26027E-02 ; supra attractive
P3 Q0 1 0.21558E-00 0.23238E-02 ; attractive
P3 SQ0 1 0.21558E-00 0.23238E-02 ; attractive
SP3 P2 1 0.19402E-00 0.20914E-02 ; almost attractive
SP3 SP2 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43
SP3 P1 1 0.19402E-00 0.20914E-02 ; almost attractive
SP3 SP1 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43
SP3 Nda 1 0.19402E-00 0.20914E-02 ; almost attractive
SP3 SNda 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43
SP3 Nd 1 0.19402E-00 0.20914E-02 ; almost attractive
SP3 SNd 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43
SP3 Na 1 0.19402E-00 0.20914E-02 ; almost attractive
SP3 SNa 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43
SP3 N0 1 0.15091E-00 0.16267E-02 ; intermediate
SP3 SN0 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43
SP3 C5 1 0.15091E-00 0.16267E-02 ; intermediate
SP3 SC5 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43
SP3 C4 1 0.13366E-00 0.14408E-02 ; almost intermediate
SP3 SC4 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43
SP3 C3 1 0.13366E-00 0.14408E-02 ; almost intermediate
SP3 SC3 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43
SP3 C2 1 0.11642E-00 0.12549E-02 ; semi repulsive
SP3 AC2 1 0.11642E-00 0.12549E-02 ; semi repulsive
SP3 SC2 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43
SP3 C1 1 0.99167E-01 0.10690E-02 ; almost repulsive
SP3 AC1 1 0.99167E-01 0.10690E-02 ; almost repulsive
SP3 SC1 1 0.43617E-01 0.27572E-03 ; 75almost repulsive, s=0.43
SP3 Qda 1 0.24145E-00 0.26027E-02 ; supra attractive
SP3 SQda 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43
SP3 Qd 1 0.24145E-00 0.26027E-02 ; supra attractive
SP3 SQd 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43
SP3 Qa 1 0.24145E-00 0.26027E-02 ; supra attractive
SP3 SQa 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43
SP3 Q0 1 0.21558E-00 0.23238E-02 ; attractive
SP3 SQ0 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43
P2 SP2 1 0.19402E-00 0.20914E-02 ; almost attractive
P2 P1 1 0.19402E-00 0.20914E-02 ; almost attractive
P2 SP1 1 0.19402E-00 0.20914E-02 ; almost attractive
P2 Nda 1 0.19402E-00 0.20914E-02 ; almost attractive
P2 SNda 1 0.19402E-00 0.20914E-02 ; almost attractive
P2 Nd 1 0.19402E-00 0.20914E-02 ; almost attractive
P2 SNd 1 0.19402E-00 0.20914E-02 ; almost attractive
P2 Na 1 0.19402E-00 0.20914E-02 ; almost attractive
P2 SNa 1 0.19402E-00 0.20914E-02 ; almost attractive
P2 N0 1 0.17246E-00 0.18590E-02 ; semi attractive
P2 SN0 1 0.17246E-00 0.18590E-02 ; semi attractive
P2 C5 1 0.15091E-00 0.16267E-02 ; intermediate
P2 SC5 1 0.15091E-00 0.16267E-02 ; intermediate
P2 C4 1 0.15091E-00 0.16267E-02 ; intermediate
P2 SC4 1 0.15091E-00 0.16267E-02 ; intermediate
P2 C3 1 0.13366E-00 0.14408E-02 ; almost intermediate
P2 SC3 1 0.13366E-00 0.14408E-02 ; almost intermediate
P2 C2 1 0.11642E-00 0.12549E-02 ; semi repulsive
P2 AC2 1 0.11642E-00 0.12549E-02 ; semi repulsive
P2 SC2 1 0.11642E-00 0.12549E-02 ; semi repulsive
P2 C1 1 0.99167E-01 0.10690E-02 ; almost repulsive
P2 AC1 1 0.99167E-01 0.10690E-02 ; almost repulsive
P2 SC1 1 0.99167E-01 0.10690E-02 ; almost repulsive
P2 Qda 1 0.21558E-00 0.23238E-02 ; attractive
P2 SQda 1 0.21558E-00 0.23238E-02 ; attractive
P2 Qd 1 0.21558E-00 0.23238E-02 ; attractive
P2 SQd 1 0.21558E-00 0.23238E-02 ; attractive
P2 Qa 1 0.21558E-00 0.23238E-02 ; attractive
P2 SQa 1 0.21558E-00 0.23238E-02 ; attractive
P2 Q0 1 0.19402E-00 0.20914E-02 ; almost attractive
P2 SQ0 1 0.19402E-00 0.20914E-02 ; almost attractive
SP2 P1 1 0.19402E-00 0.20914E-02 ; almost attractive
SP2 SP1 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43
SP2 Nda 1 0.19402E-00 0.20914E-02 ; almost attractive
SP2 SNda 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43
SP2 Nd 1 0.19402E-00 0.20914E-02 ; almost attractive
SP2 SNd 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43
SP2 Na 1 0.19402E-00 0.20914E-02 ; almost attractive
SP2 SNa 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43
SP2 N0 1 0.17246E-00 0.18590E-02 ; semi attractive
SP2 SN0 1 0.75856E-01 0.47952E-03 ; 75semi attractive, s=0.43
SP2 C5 1 0.15091E-00 0.16267E-02 ; intermediate
SP2 SC5 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43
SP2 C4 1 0.15091E-00 0.16267E-02 ; intermediate
SP2 SC4 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43
SP2 C3 1 0.13366E-00 0.14408E-02 ; almost intermediate
SP2 SC3 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43
SP2 C2 1 0.11642E-00 0.12549E-02 ; semi repulsive
SP2 AC2 1 0.11642E-00 0.12549E-02 ; semi repulsive
SP2 SC2 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43
SP2 C1 1 0.99167E-01 0.10690E-02 ; almost repulsive
SP2 AC1 1 0.99167E-01 0.10690E-02 ; almost repulsive
SP2 SC1 1 0.43617E-01 0.27572E-03 ; 75almost repulsive, s=0.43
SP2 Qda 1 0.21558E-00 0.23238E-02 ; attractive
SP2 SQda 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43
SP2 Qd 1 0.21558E-00 0.23238E-02 ; attractive
SP2 SQd 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43
SP2 Qa 1 0.21558E-00 0.23238E-02 ; attractive
SP2 SQa 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43
SP2 Q0 1 0.19402E-00 0.20914E-02 ; almost attractive
SP2 SQ0 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43
P1 SP1 1 0.19402E-00 0.20914E-02 ; almost attractive
P1 Nda 1 0.19402E-00 0.20914E-02 ; almost attractive
P1 SNda 1 0.19402E-00 0.20914E-02 ; almost attractive
P1 Nd 1 0.19402E-00 0.20914E-02 ; almost attractive
P1 SNd 1 0.19402E-00 0.20914E-02 ; almost attractive
P1 Na 1 0.19402E-00 0.20914E-02 ; almost attractive
P1 SNa 1 0.19402E-00 0.20914E-02 ; almost attractive
P1 N0 1 0.17246E-00 0.18590E-02 ; semi attractive
P1 SN0 1 0.17246E-00 0.18590E-02 ; semi attractive
P1 C5 1 0.15091E-00 0.16267E-02 ; intermediate
P1 SC5 1 0.15091E-00 0.16267E-02 ; intermediate
P1 C4 1 0.15091E-00 0.16267E-02 ; intermediate
P1 SC4 1 0.15091E-00 0.16267E-02 ; intermediate
P1 C3 1 0.15091E-00 0.16267E-02 ; intermediate
P1 SC3 1 0.15091E-00 0.16267E-02 ; intermediate
P1 C2 1 0.13366E-00 0.14408E-02 ; almost intermediate
P1 AC2 1 0.13366E-00 0.14408E-02 ; almost intermediate
P1 SC2 1 0.13366E-00 0.14408E-02 ; almost intermediate
P1 C1 1 0.11642E-00 0.12549E-02 ; semi repulsive
P1 AC1 1 0.11642E-00 0.12549E-02 ; semi repulsive
P1 SC1 1 0.11642E-00 0.12549E-02 ; semi repulsive
P1 Qda 1 0.21558E-00 0.23238E-02 ; attractive
P1 SQda 1 0.21558E-00 0.23238E-02 ; attractive
P1 Qd 1 0.21558E-00 0.23238E-02 ; attractive
P1 SQd 1 0.21558E-00 0.23238E-02 ; attractive
P1 Qa 1 0.21558E-00 0.23238E-02 ; attractive
P1 SQa 1 0.21558E-00 0.23238E-02 ; attractive
P1 Q0 1 0.17246E-00 0.18590E-02 ; semi attractive
P1 SQ0 1 0.17246E-00 0.18590E-02 ; semi attractive
SP1 Nda 1 0.19402E-00 0.20914E-02 ; almost attractive
SP1 SNda 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43
SP1 Nd 1 0.19402E-00 0.20914E-02 ; almost attractive
SP1 SNd 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43
SP1 Na 1 0.19402E-00 0.20914E-02 ; almost attractive
SP1 SNa 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43
SP1 N0 1 0.17246E-00 0.18590E-02 ; semi attractive
SP1 SN0 1 0.75856E-01 0.47952E-03 ; 75semi attractive, s=0.43
SP1 C5 1 0.15091E-00 0.16267E-02 ; intermediate
SP1 SC5 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43
SP1 C4 1 0.15091E-00 0.16267E-02 ; intermediate
SP1 SC4 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43
SP1 C3 1 0.15091E-00 0.16267E-02 ; intermediate
SP1 SC3 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43
SP1 C2 1 0.13366E-00 0.14408E-02 ; almost intermediate
SP1 AC2 1 0.13366E-00 0.14408E-02 ; almost intermediate
SP1 SC2 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43
SP1 C1 1 0.11642E-00 0.12549E-02 ; semi repulsive
SP1 AC1 1 0.11642E-00 0.12549E-02 ; semi repulsive
SP1 SC1 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43
SP1 Qda 1 0.21558E-00 0.23238E-02 ; attractive
SP1 SQda 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43
SP1 Qd 1 0.21558E-00 0.23238E-02 ; attractive
SP1 SQd 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43
SP1 Qa 1 0.21558E-00 0.23238E-02 ; attractive
SP1 SQa 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43
SP1 Q0 1 0.17246E-00 0.18590E-02 ; semi attractive
SP1 SQ0 1 0.75856E-01 0.47952E-03 ; 75semi attractive, s=0.43
Nda SNda 1 0.19402E-00 0.20914E-02 ; almost attractive
Nda Nd 1 0.19402E-00 0.20914E-02 ; almost attractive
Nda SNd 1 0.19402E-00 0.20914E-02 ; almost attractive
Nda Na 1 0.19402E-00 0.20914E-02 ; almost attractive
Nda SNa 1 0.19402E-00 0.20914E-02 ; almost attractive
Nda N0 1 0.15091E-00 0.16267E-02 ; intermediate
Nda SN0 1 0.15091E-00 0.16267E-02 ; intermediate
Nda C5 1 0.15091E-00 0.16267E-02 ; intermediate
Nda SC5 1 0.15091E-00 0.16267E-02 ; intermediate
Nda C4 1 0.13366E-00 0.14408E-02 ; almost intermediate
Nda SC4 1 0.13366E-00 0.14408E-02 ; almost intermediate
Nda C3 1 0.11642E-00 0.12549E-02 ; semi repulsive
Nda SC3 1 0.11642E-00 0.12549E-02 ; semi repulsive
Nda C2 1 0.11642E-00 0.12549E-02 ; semi repulsive
Nda AC2 1 0.11642E-00 0.12549E-02 ; semi repulsive
Nda SC2 1 0.11642E-00 0.12549E-02 ; semi repulsive
Nda C1 1 0.11642E-00 0.12549E-02 ; semi repulsive
Nda AC1 1 0.11642E-00 0.12549E-02 ; semi repulsive
Nda SC1 1 0.11642E-00 0.12549E-02 ; semi repulsive
Nda Qda 1 0.21558E-00 0.23238E-02 ; attractive
Nda SQda 1 0.21558E-00 0.23238E-02 ; attractive
Nda Qd 1 0.21558E-00 0.23238E-02 ; attractive
Nda SQd 1 0.21558E-00 0.23238E-02 ; attractive
Nda Qa 1 0.21558E-00 0.23238E-02 ; attractive
Nda SQa 1 0.21558E-00 0.23238E-02 ; attractive
Nda Q0 1 0.17246E-00 0.18590E-02 ; semi attractive
Nda SQ0 1 0.17246E-00 0.18590E-02 ; semi attractive
SNda Nd 1 0.19402E-00 0.20914E-02 ; almost attractive
SNda SNd 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43
SNda Na 1 0.19402E-00 0.20914E-02 ; almost attractive
SNda SNa 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43
SNda N0 1 0.15091E-00 0.16267E-02 ; intermediate
SNda SN0 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43
SNda C5 1 0.15091E-00 0.16267E-02 ; intermediate
SNda SC5 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43
SNda C4 1 0.13366E-00 0.14408E-02 ; almost intermediate
SNda SC4 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43
SNda C3 1 0.11642E-00 0.12549E-02 ; semi repulsive
SNda SC3 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43
SNda C2 1 0.11642E-00 0.12549E-02 ; semi repulsive
SNda AC2 1 0.11642E-00 0.12549E-02 ; semi repulsive
SNda SC2 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43
SNda C1 1 0.11642E-00 0.12549E-02 ; semi repulsive
SNda AC1 1 0.11642E-00 0.12549E-02 ; semi repulsive
SNda SC1 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43
SNda Qda 1 0.21558E-00 0.23238E-02 ; attractive
SNda SQda 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43
SNda Qd 1 0.21558E-00 0.23238E-02 ; attractive
SNda SQd 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43
SNda Qa 1 0.21558E-00 0.23238E-02 ; attractive
SNda SQa 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43
SNda Q0 1 0.17246E-00 0.18590E-02 ; semi attractive
SNda SQ0 1 0.75856E-01 0.47952E-03 ; 75semi attractive, s=0.43
Nd SNd 1 0.17246E-00 0.18590E-02 ; semi attractive
Nd Na 1 0.19402E-00 0.20914E-02 ; almost attractive
Nd SNa 1 0.19402E-00 0.20914E-02 ; almost attractive
Nd N0 1 0.15091E-00 0.16267E-02 ; intermediate
Nd SN0 1 0.15091E-00 0.16267E-02 ; intermediate
Nd C5 1 0.15091E-00 0.16267E-02 ; intermediate
Nd SC5 1 0.15091E-00 0.16267E-02 ; intermediate
Nd C4 1 0.13366E-00 0.14408E-02 ; almost intermediate
Nd SC4 1 0.13366E-00 0.14408E-02 ; almost intermediate
Nd C3 1 0.11642E-00 0.12549E-02 ; semi repulsive
Nd SC3 1 0.11642E-00 0.12549E-02 ; semi repulsive
Nd C2 1 0.11642E-00 0.12549E-02 ; semi repulsive
Nd AC2 1 0.11642E-00 0.12549E-02 ; semi repulsive
Nd SC2 1 0.11642E-00 0.12549E-02 ; semi repulsive
Nd C1 1 0.11642E-00 0.12549E-02 ; semi repulsive
Nd AC1 1 0.11642E-00 0.12549E-02 ; semi repulsive
Nd SC1 1 0.11642E-00 0.12549E-02 ; semi repulsive
Nd Qda 1 0.21558E-00 0.23238E-02 ; attractive
Nd SQda 1 0.21558E-00 0.23238E-02 ; attractive
Nd Qd 1 0.17246E-00 0.18590E-02 ; semi attractive
Nd SQd 1 0.17246E-00 0.18590E-02 ; semi attractive
Nd Qa 1 0.21558E-00 0.23238E-02 ; attractive
Nd SQa 1 0.21558E-00 0.23238E-02 ; attractive
Nd Q0 1 0.17246E-00 0.18590E-02 ; semi attractive
Nd SQ0 1 0.17246E-00 0.18590E-02 ; semi attractive
SNd Na 1 0.19402E-00 0.20914E-02 ; almost attractive
SNd SNa 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43
SNd N0 1 0.15091E-00 0.16267E-02 ; intermediate
SNd SN0 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43
SNd C5 1 0.15091E-00 0.16267E-02 ; intermediate
SNd SC5 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43
SNd C4 1 0.13366E-00 0.14408E-02 ; almost intermediate
SNd SC4 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43
SNd C3 1 0.11642E-00 0.12549E-02 ; semi repulsive
SNd SC3 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43
SNd C2 1 0.11642E-00 0.12549E-02 ; semi repulsive
SNd AC2 1 0.11642E-00 0.12549E-02 ; semi repulsive
SNd SC2 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43
SNd C1 1 0.11642E-00 0.12549E-02 ; semi repulsive
SNd AC1 1 0.11642E-00 0.12549E-02 ; semi repulsive
SNd SC1 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43
SNd Qda 1 0.21558E-00 0.23238E-02 ; attractive
SNd SQda 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43
SNd Qd 1 0.17246E-00 0.18590E-02 ; semi attractive
SNd SQd 1 0.75856E-01 0.47952E-03 ; 75semi attractive, s=0.43
SNd Qa 1 0.21558E-00 0.23238E-02 ; attractive
SNd SQa 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43
SNd Q0 1 0.17246E-00 0.18590E-02 ; semi attractive
SNd SQ0 1 0.75856E-01 0.47952E-03 ; 75semi attractive, s=0.43
Na SNa 1 0.17246E-00 0.18590E-02 ; semi attractive
Na N0 1 0.15091E-00 0.16267E-02 ; intermediate
Na SN0 1 0.15091E-00 0.16267E-02 ; intermediate
Na C5 1 0.15091E-00 0.16267E-02 ; intermediate
Na SC5 1 0.15091E-00 0.16267E-02 ; intermediate
Na C4 1 0.13366E-00 0.14408E-02 ; almost intermediate
Na SC4 1 0.13366E-00 0.14408E-02 ; almost intermediate
Na C3 1 0.11642E-00 0.12549E-02 ; semi repulsive
Na SC3 1 0.11642E-00 0.12549E-02 ; semi repulsive
Na C2 1 0.11642E-00 0.12549E-02 ; semi repulsive
Na AC2 1 0.11642E-00 0.12549E-02 ; semi repulsive
Na SC2 1 0.11642E-00 0.12549E-02 ; semi repulsive
Na C1 1 0.11642E-00 0.12549E-02 ; semi repulsive
Na AC1 1 0.11642E-00 0.12549E-02 ; semi repulsive
Na SC1 1 0.11642E-00 0.12549E-02 ; semi repulsive
Na Qda 1 0.21558E-00 0.23238E-02 ; attractive
Na SQda 1 0.21558E-00 0.23238E-02 ; attractive
Na Qd 1 0.21558E-00 0.23238E-02 ; attractive
Na SQd 1 0.21558E-00 0.23238E-02 ; attractive
Na Qa 1 0.17246E-00 0.18590E-02 ; semi attractive
Na SQa 1 0.17246E-00 0.18590E-02 ; semi attractive
Na Q0 1 0.17246E-00 0.18590E-02 ; semi attractive
Na SQ0 1 0.17246E-00 0.18590E-02 ; semi attractive
SNa N0 1 0.15091E-00 0.16267E-02 ; intermediate
SNa SN0 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43
SNa C5 1 0.15091E-00 0.16267E-02 ; intermediate
SNa SC5 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43
SNa C4 1 0.13366E-00 0.14408E-02 ; almost intermediate
SNa SC4 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43
SNa C3 1 0.11642E-00 0.12549E-02 ; semi repulsive
SNa SC3 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43
SNa C2 1 0.11642E-00 0.12549E-02 ; semi repulsive
SNa AC2 1 0.11642E-00 0.12549E-02 ; semi repulsive
SNa SC2 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43
SNa C1 1 0.11642E-00 0.12549E-02 ; semi repulsive
SNa AC1 1 0.11642E-00 0.12549E-02 ; semi repulsive
SNa SC1 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43
SNa Qda 1 0.21558E-00 0.23238E-02 ; attractive
SNa SQda 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43
SNa Qd 1 0.21558E-00 0.23238E-02 ; attractive
SNa SQd 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43
SNa Qa 1 0.17246E-00 0.18590E-02 ; semi attractive
SNa SQa 1 0.75856E-01 0.47952E-03 ; 75semi attractive, s=0.43
SNa Q0 1 0.17246E-00 0.18590E-02 ; semi attractive
SNa SQ0 1 0.75856E-01 0.47952E-03 ; 75semi attractive, s=0.43
N0 SN0 1 0.15091E-00 0.16267E-02 ; intermediate
N0 C5 1 0.15091E-00 0.16267E-02 ; intermediate
N0 SC5 1 0.15091E-00 0.16267E-02 ; intermediate
N0 C4 1 0.15091E-00 0.16267E-02 ; intermediate
N0 SC4 1 0.15091E-00 0.16267E-02 ; intermediate
N0 C3 1 0.15091E-00 0.16267E-02 ; intermediate
N0 SC3 1 0.15091E-00 0.16267E-02 ; intermediate
N0 C2 1 0.13366E-00 0.14408E-02 ; almost intermediate
N0 AC2 1 0.13366E-00 0.14408E-02 ; almost intermediate
N0 SC2 1 0.13366E-00 0.14408E-02 ; almost intermediate
N0 C1 1 0.11642E-00 0.12549E-02 ; semi repulsive
N0 AC1 1 0.11642E-00 0.12549E-02 ; semi repulsive
N0 SC1 1 0.11642E-00 0.12549E-02 ; semi repulsive
N0 Qda 1 0.15091E-00 0.16267E-02 ; intermediate
N0 SQda 1 0.15091E-00 0.16267E-02 ; intermediate
N0 Qd 1 0.15091E-00 0.16267E-02 ; intermediate
N0 SQd 1 0.15091E-00 0.16267E-02 ; intermediate
N0 Qa 1 0.15091E-00 0.16267E-02 ; intermediate
N0 SQa 1 0.15091E-00 0.16267E-02 ; intermediate
N0 Q0 1 0.15091E-00 0.16267E-02 ; intermediate
N0 SQ0 1 0.15091E-00 0.16267E-02 ; intermediate
SN0 C5 1 0.15091E-00 0.16267E-02 ; intermediate
SN0 SC5 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43
SN0 C4 1 0.15091E-00 0.16267E-02 ; intermediate
SN0 SC4 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43
SN0 C3 1 0.15091E-00 0.16267E-02 ; intermediate
SN0 SC3 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43
SN0 C2 1 0.13366E-00 0.14408E-02 ; almost intermediate
SN0 AC2 1 0.13366E-00 0.14408E-02 ; almost intermediate
SN0 SC2 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43
SN0 C1 1 0.11642E-00 0.12549E-02 ; semi repulsive
SN0 AC1 1 0.11642E-00 0.12549E-02 ; semi repulsive
SN0 SC1 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43
SN0 Qda 1 0.15091E-00 0.16267E-02 ; intermediate
SN0 SQda 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43
SN0 Qd 1 0.15091E-00 0.16267E-02 ; intermediate
SN0 SQd 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43
SN0 Qa 1 0.15091E-00 0.16267E-02 ; intermediate
SN0 SQa 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43
SN0 Q0 1 0.15091E-00 0.16267E-02 ; intermediate
SN0 SQ0 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43
C5 SC5 1 0.15091E-00 0.16267E-02 ; intermediate
C5 C4 1 0.15091E-00 0.16267E-02 ; intermediate
C5 SC4 1 0.15091E-00 0.16267E-02 ; intermediate
C5 C3 1 0.15091E-00 0.16267E-02 ; intermediate
C5 SC3 1 0.15091E-00 0.16267E-02 ; intermediate
C5 C2 1 0.13366E-00 0.14408E-02 ; almost intermediate
C5 AC2 1 0.13366E-00 0.14408E-02 ; almost intermediate
C5 SC2 1 0.13366E-00 0.14408E-02 ; almost intermediate
C5 C1 1 0.13366E-00 0.14408E-02 ; almost intermediate
C5 AC1 1 0.13366E-00 0.14408E-02 ; almost intermediate
C5 SC1 1 0.13366E-00 0.14408E-02 ; almost intermediate
C5 Qda 1 0.13366E-00 0.14408E-02 ; almost intermediate
C5 SQda 1 0.13366E-00 0.14408E-02 ; almost intermediate
C5 Qd 1 0.13366E-00 0.14408E-02 ; almost intermediate
C5 SQd 1 0.13366E-00 0.14408E-02 ; almost intermediate
C5 Qa 1 0.13366E-00 0.14408E-02 ; almost intermediate
C5 SQa 1 0.13366E-00 0.14408E-02 ; almost intermediate
C5 Q0 1 0.13366E-00 0.14408E-02 ; almost intermediate
C5 SQ0 1 0.13366E-00 0.14408E-02 ; almost intermediate
SC5 C4 1 0.15091E-00 0.16267E-02 ; intermediate
SC5 SC4 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43
SC5 C3 1 0.15091E-00 0.16267E-02 ; intermediate
SC5 SC3 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43
SC5 C2 1 0.13366E-00 0.14408E-02 ; almost intermediate
SC5 AC2 1 0.13366E-00 0.14408E-02 ; almost intermediate
SC5 SC2 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43
SC5 C1 1 0.13366E-00 0.14408E-02 ; almost intermediate
SC5 AC1 1 0.13366E-00 0.14408E-02 ; almost intermediate
SC5 SC1 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43
SC5 Qda 1 0.13366E-00 0.14408E-02 ; almost intermediate
SC5 SQda 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43
SC5 Qd 1 0.13366E-00 0.14408E-02 ; almost intermediate
SC5 SQd 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43
SC5 Qa 1 0.13366E-00 0.14408E-02 ; almost intermediate
SC5 SQa 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43
SC5 Q0 1 0.13366E-00 0.14408E-02 ; almost intermediate
SC5 SQ0 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43
C4 SC4 1 0.15091E-00 0.16267E-02 ; intermediate
C4 C3 1 0.15091E-00 0.16267E-02 ; intermediate
C4 SC3 1 0.15091E-00 0.16267E-02 ; intermediate
C4 C2 1 0.13366E-00 0.14408E-02 ; almost intermediate
C4 AC2 1 0.13366E-00 0.14408E-02 ; almost intermediate
C4 SC2 1 0.13366E-00 0.14408E-02 ; almost intermediate
C4 C1 1 0.13366E-00 0.14408E-02 ; almost intermediate
C4 AC1 1 0.13366E-00 0.14408E-02 ; almost intermediate
C4 SC1 1 0.13366E-00 0.14408E-02 ; almost intermediate
C4 Qda 1 0.11642E-00 0.12549E-02 ; semi repulsive
C4 SQda 1 0.11642E-00 0.12549E-02 ; semi repulsive
C4 Qd 1 0.11642E-00 0.12549E-02 ; semi repulsive
C4 SQd 1 0.11642E-00 0.12549E-02 ; semi repulsive
C4 Qa 1 0.11642E-00 0.12549E-02 ; semi repulsive
C4 SQa 1 0.11642E-00 0.12549E-02 ; semi repulsive
C4 Q0 1 0.11642E-00 0.12549E-02 ; semi repulsive
C4 SQ0 1 0.11642E-00 0.12549E-02 ; semi repulsive
SC4 C3 1 0.15091E-00 0.16267E-02 ; intermediate
SC4 SC3 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43
SC4 C2 1 0.13366E-00 0.14408E-02 ; almost intermediate
SC4 AC2 1 0.13366E-00 0.14408E-02 ; almost intermediate
SC4 SC2 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43
SC4 C1 1 0.13366E-00 0.14408E-02 ; almost intermediate
SC4 AC1 1 0.13366E-00 0.14408E-02 ; almost intermediate
SC4 SC1 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43
SC4 Qda 1 0.11642E-00 0.12549E-02 ; semi repulsive
SC4 SQda 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43
SC4 Qd 1 0.11642E-00 0.12549E-02 ; semi repulsive
SC4 SQd 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43
SC4 Qa 1 0.11642E-00 0.12549E-02 ; semi repulsive
SC4 SQa 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43
SC4 Q0 1 0.11642E-00 0.12549E-02 ; semi repulsive
SC4 SQ0 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43
C3 SC3 1 0.15091E-00 0.16267E-02 ; intermediate
C3 C2 1 0.15091E-00 0.16267E-02 ; intermediate
C3 AC2 1 0.15091E-00 0.16267E-02 ; intermediate
C3 SC2 1 0.15091E-00 0.16267E-02 ; intermediate
C3 C1 1 0.15091E-00 0.16267E-02 ; intermediate
C3 AC1 1 0.15091E-00 0.16267E-02 ; intermediate
C3 SC1 1 0.15091E-00 0.16267E-02 ; intermediate
C3 Qda 1 0.99167E-01 0.10690E-02 ; almost repulsive
C3 SQda 1 0.99167E-01 0.10690E-02 ; almost repulsive
C3 Qd 1 0.99167E-01 0.10690E-02 ; almost repulsive
C3 SQd 1 0.99167E-01 0.10690E-02 ; almost repulsive
C3 Qa 1 0.99167E-01 0.10690E-02 ; almost repulsive
C3 SQa 1 0.99167E-01 0.10690E-02 ; almost repulsive
C3 Q0 1 0.99167E-01 0.10690E-02 ; almost repulsive
C3 SQ0 1 0.99167E-01 0.10690E-02 ; almost repulsive
SC3 C2 1 0.15091E-00 0.16267E-02 ; intermediate
SC3 AC2 1 0.15091E-00 0.16267E-02 ; intermediate
SC3 SC2 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43
SC3 C1 1 0.15091E-00 0.16267E-02 ; intermediate
SC3 AC1 1 0.15091E-00 0.16267E-02 ; intermediate
SC3 SC1 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43
SC3 Qda 1 0.99167E-01 0.10690E-02 ; almost repulsive
SC3 SQda 1 0.43617E-01 0.27572E-03 ; 75almost repulsive, s=0.43
SC3 Qd 1 0.99167E-01 0.10690E-02 ; almost repulsive
SC3 SQd 1 0.43617E-01 0.27572E-03 ; 75almost repulsive, s=0.43
SC3 Qa 1 0.99167E-01 0.10690E-02 ; almost repulsive
SC3 SQa 1 0.43617E-01 0.27572E-03 ; 75almost repulsive, s=0.43
SC3 Q0 1 0.99167E-01 0.10690E-02 ; almost repulsive
SC3 SQ0 1 0.43617E-01 0.27572E-03 ; 75almost repulsive, s=0.43
C2 AC2 1 0.15091E-00 0.16267E-02 ; intermediate
C2 SC2 1 0.15091E-00 0.16267E-02 ; intermediate
C2 C1 1 0.15091E-00 0.16267E-02 ; intermediate
C2 AC1 1 0.15091E-00 0.16267E-02 ; intermediate
C2 SC1 1 0.15091E-00 0.16267E-02 ; intermediate
C2 Qda 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62
C2 SQda 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62
C2 Qd 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62
C2 SQd 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62
C2 Qa 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62
C2 SQa 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62
C2 Q0 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62
C2 SQ0 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62
AC2 SC2 1 0.15091E-00 0.16267E-02 ; intermediate
AC2 C1 1 0.15091E-00 0.16267E-02 ; intermediate
AC2 AC1 1 0.15091E-00 0.16267E-02 ; intermediate
AC2 SC1 1 0.15091E-00 0.16267E-02 ; intermediate
AC2 Qda 1 0.86233E-01 0.92953E-03 ; repulsive
AC2 SQda 1 0.86233E-01 0.92953E-03 ; repulsive
AC2 Qd 1 0.86233E-01 0.92953E-03 ; repulsive
AC2 SQd 1 0.86233E-01 0.92953E-03 ; repulsive
AC2 Qa 1 0.86233E-01 0.92953E-03 ; repulsive
AC2 SQa 1 0.86233E-01 0.92953E-03 ; repulsive
AC2 Q0 1 0.86233E-01 0.92953E-03 ; repulsive
AC2 SQ0 1 0.86233E-01 0.92953E-03 ; repulsive
SC2 C1 1 0.15091E-00 0.16267E-02 ; intermediate
SC2 AC1 1 0.15091E-00 0.16267E-02 ; intermediate
SC2 SC1 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43
SC2 Qda 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62
SC2 SQda 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62
SC2 Qd 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62
SC2 SQd 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62
SC2 Qa 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62
SC2 SQa 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62
SC2 Q0 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62
SC2 SQ0 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62
C1 AC1 1 0.15091E-00 0.16267E-02 ; intermediate
C1 SC1 1 0.15091E-00 0.16267E-02 ; intermediate
C1 Qda 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62
C1 SQda 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62
C1 Qd 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62
C1 SQd 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62
C1 Qa 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62
C1 SQa 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62
C1 Q0 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62
C1 SQ0 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62
AC1 SC1 1 0.15091E-00 0.16267E-02 ; intermediate
AC1 Qda 1 0.86233E-01 0.92953E-03 ; repulsive
AC1 SQda 1 0.86233E-01 0.92953E-03 ; repulsive
AC1 Qd 1 0.86233E-01 0.92953E-03 ; repulsive
AC1 SQd 1 0.86233E-01 0.92953E-03 ; repulsive
AC1 Qa 1 0.86233E-01 0.92953E-03 ; repulsive
AC1 SQa 1 0.86233E-01 0.92953E-03 ; repulsive
AC1 Q0 1 0.86233E-01 0.92953E-03 ; repulsive
AC1 SQ0 1 0.86233E-01 0.92953E-03 ; repulsive
SC1 Qda 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62
SC1 SQda 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62
SC1 Qd 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62
SC1 SQd 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62
SC1 Qa 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62
SC1 SQa 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62
SC1 Q0 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62
SC1 SQ0 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62
Qda SQda 1 0.24145E-00 0.26027E-02 ; supra attractive
Qda Qd 1 0.24145E-00 0.26027E-02 ; supra attractive
Qda SQd 1 0.24145E-00 0.26027E-02 ; supra attractive
Qda Qa 1 0.24145E-00 0.26027E-02 ; supra attractive
Qda SQa 1 0.24145E-00 0.26027E-02 ; supra attractive
Qda Q0 1 0.19402E-00 0.20914E-02 ; almost attractive
Qda SQ0 1 0.19402E-00 0.20914E-02 ; almost attractive
SQda Qd 1 0.24145E-00 0.26027E-02 ; supra attractive
SQda SQd 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43
SQda Qa 1 0.24145E-00 0.26027E-02 ; supra attractive
SQda SQa 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43
SQda Q0 1 0.19402E-00 0.20914E-02 ; almost attractive
SQda SQ0 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43
Qd SQd 1 0.21558E-00 0.23238E-02 ; attractive
Qd Qa 1 0.24145E-00 0.26027E-02 ; supra attractive
Qd SQa 1 0.24145E-00 0.26027E-02 ; supra attractive
Qd Q0 1 0.19402E-00 0.20914E-02 ; almost attractive
Qd SQ0 1 0.19402E-00 0.20914E-02 ; almost attractive
SQd Qa 1 0.24145E-00 0.26027E-02 ; supra attractive
SQd SQa 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43
SQd Q0 1 0.19402E-00 0.20914E-02 ; almost attractive
SQd SQ0 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43
Qa SQa 1 0.21558E-00 0.23238E-02 ; attractive
Qa Q0 1 0.19402E-00 0.20914E-02 ; almost attractive
Qa SQ0 1 0.19402E-00 0.20914E-02 ; almost attractive
SQa Q0 1 0.19402E-00 0.20914E-02 ; almost attractive
SQa SQ0 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43
Q0 SQ0 1 0.15091E-00 0.16267E-02 ; intermediate
;
; CARBON NANOPARTICLES
; LM, 12/2010
; revised by LM, 10/2012
;
CNP CNP 1 6.8271E-02 4.3156E-04 ; e 3.6 ; small ;
P5 CNP 1 0.11642E-00 0.12549E-02 ; e 2.7 ; big ; (same as for benzene)
SP5 CNP 1 5.1203E-02 3.2367E-04 ; e 2.7 ; small ; (same as for benzene)
P4 CNP 1 1.1642E-01 1.2549E-03 ; e 2.7 ; big ; ********************* water
BP4 CNP 1 1.1642E-01 1.2549E-03 ; e 2.7 ; big ; (same as for benzene)
SP4 CNP 1 5.1203E-02 3.2367E-04 ; e 2.7 ; small ; (same as for benzene)
P3 CNP 1 1.3366E-01 1.4408E-03 ; e 3.1 ; big ; (same as for benzene)
SP3 CNP 1 5.8789E-02 3.7162E-04 ; e 3.1 ; small ; (same as for benzene)
P2 CNP 1 1.4013E-01 1.5105E-03 ; e 3.25 ; big ; ********************* ethanol (benzene has e=3.5)
SP2 CNP 1 6.1633E-02 3.8961E-04 ; e 3.25 ; small ; (benzene has e=3.5)
P1 CNP 1 1.4013E-01 1.5105E-03 ; e 3.25 ; big ; (benzene has e=3.5)
SP1 CNP 1 6.1633E-02 3.8961E-04 ; e 3.25 ; small ; (benzene has e=3.5)
Nda CNP 1 1.4229E-01 1.5337E-03 ; e 3.3 ; big ; ********************* butanol (benzene has e=3.1)
SNda CNP 1 6.2581E-02 3.9560E-04 ; e 3.3 ; small ; (benzene has e=3.1)
Nd CNP 1 1.4013E-01 1.5105E-03 ; e 3.25 ; big ; (benzene has e=3.1)
SNd CNP 1 6.1633E-02 3.8961E-04 ; e 3.25 ; small ; (benzene has e=3.1)
Na CNP 1 1.4013E-01 1.5105E-03 ; e 3.25 ; big ; ********************* acetone (benzene has e=3.1)
SNa CNP 1 6.1633E-02 3.8961E-04 ; e 3.25 ; small ; (benzene has e=3.1)
N0 CNP 1 1.4660E-01 1.5802E-03 ; e 3.4 ; big ; (benzene has e=3.5)
SN0 CNP 1 6.4478E-02 4.0759E-04 ; e 3.4 ; small ; (benzene has e=3.5)
C5 CNP 1 1.4660E-01 1.5802E-03 ; e 3.4 ; big ; (benzene has e=3.5)
SC5 CNP 1 6.6374E-02 4.1958E-04 ; e 3.5 ; small ; (same as for benzene)
C4 CNP 1 1.5091E-01 1.6267E-03 ; e 3.5 ; big ; (same as for benzene)
SC4 CNP 1 6.8271E-02 4.3156E-04 ; e 3.6 ; small ; ******************** benzene (benzene has e=3.5)
C3 CNP 1 1.5091E-01 1.6267E-03 ; e 3.5 ; big ; (same as for benzene)
SC3 CNP 1 6.6374E-02 4.1958E-04 ; e 3.5 ; small ; (same as for benzene)
C2 CNP 1 1.4229E-01 1.5337E-03 ; e 3.3 ; big ; (benzene has e=3.1)
AC2 CNP 1 1.4229E-01 1.5337E-03 ; e 3.3 ; big ; (benzene has e=3.1)
SC2 CNP 1 6.2581E-02 3.9560E-04 ; e 3.3 ; small ; (benzene has e=3.1)
C1 CNP 1 1.3582E-01 1.4640E-03 ; e 3.15 ; big ; ********************* octane (benzene has e=3.1)
AC1 CNP 1 1.3366E-01 1.4408E-03 ; e 3.1 ; big ; (same as for benzene)
SC1 CNP 1 6.6374E-02 4.1958E-04 ; e 3.5 ; small ; ********************* cyclohexane (benzene has e=3.1)
Qda CNP 1 0.11642E-00 0.12549E-02 ; e 2.7 ; big ; (same as for benzene)
Qd CNP 1 0.11642E-00 0.12549E-02 ; e 2.7 ; big ; (same as for benzene)
Qa CNP 1 0.11642E-00 0.12549E-02 ; e 2.7 ; big ; (same as for benzene)
Q0 CNP 1 0.11642E-00 0.12549E-02 ; e 2.7 ; big ; (same as for benzene)
;
;
; PEG
;
;
NP NP 1 0.19402E-00 0.20914E-02 ; almost attractive
SNP SNP 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43
NP SNP 1 0.19402E-00 0.20914E-02 ; almost attractive
NP P5 1 0.18325E-00 0.19753E-02 ; II,III eps=4.25, sigma=0.47
NP SP5 1 0.18325E-00 0.19753E-02 ; II,III eps=4.25, sigma=0.47
NP P4 1 0.18325E-00 0.19753E-02 ; NO CHANGE epsi=4.25, sigma=0.47
NP SP4 1 0.08059E-01 0.50949E-03 ; NO CHANGE epsi=0.75*4.25, sigma=0.43
NP BP4 1 0.18325E-00 0.19753E-02 ; NO CHANGE epsi=4.25, sigma=0.47
NP P3 1 0.18325E-00 0.19753E-02 ; II,III eps=4.25, sigma=0.47
NP SP3 1 0.18325E-00 0.19753E-02 ; II,III eps=4.25, sigma=0.47
NP P2 1 0.17246E-00 0.18590E-02 ; III semi attractive
NP SP2 1 0.17246E-00 0.18590E-02 ; III semi attractive
NP P1 1 0.17246E-00 0.18590E-02 ; III semi attractive
NP SP1 1 0.17246E-00 0.18590E-02 ; III semi attractive
NP Nda 1 0.17246E-00 0.18590E-02 ; III semi attractive
NP SNda 1 0.17246E-00 0.18590E-02 ; III semi attractive
NP Nd 1 0.17246E-00 0.18590E-02 ; III semi attractive
NP SNd 1 0.17246E-00 0.18590E-02 ; III semi attractive
NP Na 1 0.15091E-00 0.16267E-02 ; IV intermediate
NP SNa 1 0.15091E-00 0.16267E-02 ; IV intermediate
NP N0 1 0.15091E-00 0.16267E-02 ; IV intermediate
NP SN0 1 0.15091E-00 0.16267E-02 ; IV intermediate
NP C5 1 0.15091E-00 0.16267E-02 ; IV intermediate