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tanshendong2023's Projects

fftool icon fftool

Tool to build force field input files for molecular simulation.

foyer icon foyer

A package for atom-typing as well as applying and disseminating forcefields

gromacswrapper icon gromacswrapper

GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2023 supported).

il icon il

Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)

ligpargen-container icon ligpargen-container

Welcome to the Universal LigParGen Container repository! This project provides a ready-to-use, platform-independent container for the LigParGen tool, making it accessible and easy to use across various computational environments.

mdgo icon mdgo

A codebase for classical molecular dynamics (MD) simulation setup and results analysis.

mdlearn icon mdlearn

Machine learning of liquid properties with graph neural network

mstk icon mstk

High-throughput molecular simulation toolkit

pemd icon pemd

High-Throughput Molecular Dynamics for Polymer Electrolyte Energy Systems

polymergo icon polymergo

Generalized Amber Force Field (GAFF) for polymer electrolyte systems

radonpy icon radonpy

RadonPy is a Python library to automate physical property calculations for polymer informatics.

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