molecular-simulation
Here are 62 public repositories matching this topic...
A template repo for disseminating force fields with foyer
-
Updated
Aug 11, 2017 - Python
MD outputs analysis, CRYSTAL14 output handling
-
Updated
Apr 13, 2018 - Python
-
Updated
Jul 22, 2019 - Python
Atoms In Molecules Neural Network Potential
-
Updated
Nov 21, 2019 - Python
🔬 OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field
-
Updated
May 2, 2020 - Python
'Fits' a vector/vectors to the helix/helicies using Singular Value Decomposition (SVD) and measures angle between them in a trajectory.
-
Updated
Jun 2, 2020 - Python
-
Updated
Sep 3, 2020 - Python
A tool for removing atoms in IMD config files, just like a cookie cutter in higher dimensions
-
Updated
Dec 9, 2020 - Python
Tensorflow + Molecules = TensorMol
-
Updated
Feb 11, 2021 - Python
Open-source, cross-platform application supporting lattice-based kinetic Monte Carlo simulations in crystalline systems
-
Updated
Apr 1, 2021 - Python
Study of molecular motion of Glycerol using NMR modeling and simulations
-
Updated
Apr 17, 2021 - Python
Plot individual potential functions that comprise force fields. Ideal for presentations. Includes energy terms for bonds (harmonic), angles (harmonic), proper torsion (periodic cosine), improper torsion (harmonic), van der Waals (Lennard-Jones), electrostatics (Coulomb), and the Morse potential.
-
Updated
May 5, 2021 - Python
Toolkit to aid in the analysis of lipid bilayer molecular simulation trajectories.
-
Updated
May 12, 2021 - Python
A library for modular HOOMD-Blue workflows
-
Updated
Jun 11, 2021 - Python
Lattice Kinetic Monte Carlo (KMC) Simulations for Subnanometer Pdn clusters Dynamics under a pressure of CO.
-
Updated
Sep 6, 2021 - Python
Utilities for manipulation/translation of input/output formats of quantum-mechanics based electronic structure codes
-
Updated
Sep 22, 2021 - Python
This module includes functions that can be used to simulate mechanochemical phenomena. To cite this Original Software Publication: https://www.sciencedirect.com/science/article/pii/S2352711021001436
-
Updated
Oct 5, 2021 - Python
Simulation of multi-molecular emission spectra dominated by intermolecular vibrations
-
Updated
Mar 29, 2023 - Python
Neural relational inference for molecular dynamics simulations
-
Updated
May 30, 2023 - Python
Improve this page
Add a description, image, and links to the molecular-simulation topic page so that developers can more easily learn about it.
Add this topic to your repo
To associate your repository with the molecular-simulation topic, visit your repo's landing page and select "manage topics."