Skip to content

jtilson/MMC

Folders and files

NameName
Last commit message
Last commit date

Latest commit

 

History

3 Commits
 
 

Repository files navigation

MMC

MMC: Molecular Moments Computation. A Global Arrays parallel code for solving the many body electrostatics problem
including polarizabilties and hyperpolarizabilitites of arbitrary order. The final solution can be either a one-step algorithm where the polarizabilities are basically perturbations, or the full self-consistent iterative solution.

Example use cases: An assembly of molecules and the need to compute interaction energies for a given ensemble of orientations. This might include, for example, computing Gibbs Ensemble-based gas properties of oderate injected natural gas. This is an alternative to the traditional partial-charge based methods (such as using a TIP3P style potential) which replaces long range (1/R) explicit charge forces for the much shorted ranges (1/R^3 and less) in the MMC models.

The code is somewhat dated, however, porting to new machines is rather simple if a port of Global Arrays and MPI are available.

About

MMC: Molecular Moments Computation.

Resources

Stars

Watchers

Forks

Releases

No releases published

Packages

No packages published