molecular-mechanics 开源项目推荐（42 个）

openforcefield /openff-toolkit

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

theochem /iodata

Python library for reading, writing, and converting computational chemistry file formats and generating input files.

TinkerTools /tinker

Tinker: Software Tools for Molecular Design

shirtsgroup /physical_validation

Physical validation of molecular simulations

pritampanda15 /Molecular-Dynamics

使用 gromacs 进行分子动力学模拟的自解释教程。

TinkerTools /tinker-gpu

Tinker-GPU: Next Generation of Tinker with GPU Support

ericchansen /q2mm

Quantum to Molecular Mechanics (Q2MM)

weitse-hsu /boltzmann_generators

A repository for the final project implementing/applying Boltzmann generators for Computational Statistical Physics (PHYS 7810) at CU Boulder

nlesc-nano /CAT

A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.

nlesc-nano /auto-FOX

A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.

andthum /mdtools

Scripts to prepare and analyze molecular dynamics simulations

UAMCAntwerpen /2040FBDBIC

This repository contains all the course materials that are used in the "Chemo-informatics and computational drug design" course teaches at the University of Antwerp (Belgium)

insilichem /garleek

↪️ QM/MM interfacing in Python ↩️

MolSSI /mmelemental

Python implementation of the MMSchema specification. Provides fundamental models for molecular mechanics.

UnixJunkie /MMO

Molecular Mechanics in OCaml

giocoal /cluster-analysis-on-monte-carlo-simulations-of-water-adsorption-on-NaCl-atmospheric-particulate

Code for the paper "Theoretical Investigation of Inorganic Particulate Matter: The Case of Water Adsorption on a NaCl Particle Model Studied Using Grand Canonical Monte Carlo Simulations" and Bachelor's Thesis "Cluster Analysis on the Results of Molecular Simulation of the Water Adsorption Process on Atmospheric Particulate Models"

UnixJunkie /vdW_grid_bench

Van der Waals 3D grid initialization benchmark

abelcarreras /gromorg

A python GROMACS interface for MD simulations of organic molecular crystals

andthum /transfer_Li

Transfer Li ions from cathode to anode in MD simulations

MolSSI /mmic

Molecular Mechanics Interoperable Components