Stars
This code adds custom-made amino acids to the GROMACS forcefield directory.
An open tool implementing some recommended practices for analyzing alchemical free energy calculations
lmmpf / PyAutoFEP
Forked from luancarvalhomartins/PyAutoFEPPyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs
Building MD simulations for polymer electrolyte system
PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
A Python library for constructing polymer topologies and coordinates
Examples demonstrating how to reproduce the results in the paper.
Access to data for workshops and extended tests of MDAnalysis.
Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen
Python wrapper for packmol molecule packing program
A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
A set of tutorials to introduce new users to Foyer
Flexible storage of chemical topology for molecular simulation
A hierarchical, component based molecule builder
A package for atom-typing as well as applying and disseminating forcefields
A Package for Parametrization of Molecular Mechanics Force Fields
Parameter/topology editor and molecular simulator
LAMMPS interface for phonon calculations using phonopy
Binding free energy estimator plugin of VMD
Electronic transport properties from first-principles calculations