a python package for the interfacial analysis of molecular simulations
Quickly generate, start and analyze benchmarks for molecular dynamics simulations.
PaCS-Toolkit: Optimized software utilities for PaCS-MD and following analysis
Longbow is a tool for automating simulations on a remote HPC machine. Longbow is designed to mimic the normal way an application is run locally but allows simulations to be sent to powerful machines.
All GROMACS/NAMD initializing files for generating initial structures for polydisperse chains with a set of residues desired by the user. With LigninBuilder, all lignin topologies can be built directly.
xBFreE is a powerful and versatile tool for computing the Binding Free Energies using a variety of methods across popular Molecular Dynamics programs
A computational study of self-diffusion coefficients of green organic solvents by Molecular Dynamics simulations.
Scripts used for analysis of various systems and the pertaining variables or reaction coordinates
Config file generator for easier simulations with the Nanoscale Molecular Dynamics (NAMD) software.
FabMD is a FabSim3 plugin for automated LAMMPS-based simulations.
Setup and run aMDeNM simulations with Python
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