charmm 开源项目推荐（42 个）

alanwilter /acpype

OFFICIAL: AnteChamber PYthon Parser interfacE

Marcello-Sega /pytim

a python package for the interfacial analysis of molecular simulations

pritampanda15 /Molecular-Dynamics

Self explained tutorial for molecular dynamics simulation using gromacs

leelasd /OPLSAA-DB

Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Gromacs, NAMD, CHARMM, LAMMPS, TINKER, CNS/X-PLOR, Q, DESMOND, BOSS and MCPRO.

JMorado /ParaMol

A Package for Parametrization of Molecular Mechanics Force Fields

tlemmin /glycosylator

Framework for the rapid modeling glycans and glycoproteins.

nk53 /auto_cgui

Automatic CHARMM-GUI browser interaction with Python

Eigenstate /dabble

Membrane protein builder and parameterizer

HECBioSim /Longbow

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.

kimjc95 /addNewResidue.py

This code adds custom-made amino acids to the GROMACS forcefield directory.

fearlessroad /NAMD_to_CHARMM-GUI

Tutorial for converting NAMD psf/pdb files to CHARMM PSF/CRD (credit attributed where appropriate to the AMAZING humans who developed these scripts)

cameronabrams /psfgen

TcL/VMD/psfgen/bash scripts for generating MD systems for use with NAMD

akaupang /macha

A multi-purpose tool for automated setup of MD systems (e.g. for transformato) and local, menu-based rerunning of CHARMM-GUI input scripts for CHARMM

arghya90 /CodeEntropy

CodeEntropy is a python package and a collection of scripts that can be used to compute entropy using the multiscale-cell-correlation (MCC) theory from MD simulations.

stephanmg /topo-ff

Parametrize a LAMMPS data file with a CHARMM force field

xBFreEnergy /xBFreE

xBFreE is a powerful and versatile tool for computing the Binding Free Energies using a variety of methods across popular Molecular Dynamics programs

jeg7 /apocharmm

High-performance molecular dynamics simulation on GPUs for advanced simulation methods

BrooksResearchGroup-UM /pyCHARMM-CHARMM-GPU-Benchmarks

This repository provides the latest benchmarks for the CHARMM/pyCHARMM program on GPUs

seanpm2001 /Learn-CHARMM

📚️ A repository for showcasing my knowledge of the CHARMM programming language, and continuing to learn the language.

seanpm2001 /SNU_2D_ProgrammingTools_IDE_CHARMM

⌨️ The CHARMM programming language IDE submodule for SNU Programming Tools (2D Mode)