molecular-dynamics-simulation 开源项目推荐（481 个）

brucefan1983 /CUDA-Programming

我的 CUDA 编程书示例代码

MDAnalysis /mdanalysis

MDAnalysis 是一个用于分析分子动力学模拟的 Python 库。

brucefan1983 /GPUMD

图形处理单元分子动力学

Allen-Tildesley /examples

Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Code" button, or follow the "Releases" link below.

brucefan1983 /Molecular-Dynamics-Simulation

Sample codes for my book on molecular dynamics simulation

RadonPy /RadonPy

RadonPy 是一个 Python 库，用于自动化高分子信息学中的物理性质计算。

choderalab /yank

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.

theochem /iodata

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

MobleyLab /drug-computing

Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.

lammpstutorials /lammpstutorials.github.io

LAMMPS tutorials for both beginners and advanced users

SciML /NBodySimulator.jl

A differentiable simulator for scientific machine learning (SciML) with N-body problems, including astrophysical and molecular dynamics

Chelsea486MHz /SENPAI

Molecular dynamics simulation software

openpathsampling /openpathsampling

An open source Python framework for transition interface and path sampling calculations.

ci-lab-cz /streamd

Fully automated high-throughput Molecular Dynamics pipeline

m3g /CellListMap.jl

Flexible implementation of cell lists to map the calculations of particle-pair dependent functions, such as forces, energies, neighbor lists, etc.

khavernathy /mcmd

Monte Carlo and Molecular Dynamics Simulation Package

Isra3l /ligpargen

该项目在 GitHub 上没有填写描述

andeplane /atomify

Real time molecular dynamics in the browser using LAMMPS

aromanro /SolarSystem

A solar system simulator with Verlet, using OpenGL for displaying.

yesint /molar

Repository for molar crate and its dependencies