Tool to build force field input files for molecular simulation

A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies

Python repository for generating molecular potential files for LAMMPS.

Convert PDB files to LAMMPS data and force field files.

Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling

LAMMPS inputs and data files

LAMMPS tutorials for Beginners

PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package

Semiempirical Extended Tight-Binding Program Package

tools for GROMACS

Data analytics for molecular solids melting points

Python 3 fork for the preparation scripts contained in AutoDockTools

Contains the original data and notebooks to reproduce the work published in [placeholder-doi]

Parameter/topology editor and molecular simulator

Conversion tool for molecular simulations

Set up relative free energy calculations using a common scaffold

Parameter/topology editor and molecular simulator

Autodock. The docker container automation tool.

Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertubation with OpenMM.

Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.

Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates

A Tool to process and visualize the results of molecular dynamics simulations(GROMACS).

LiveCoMS GROMACS Tutorials Paper

molecular dynamics simulation and analysis. 分子动力学模拟和分析。