Molecular Dynamics · GitHub Topics

lammps / lammps

Public development project of the LAMMPS MD software package

Molecular Dynamics lammps Simulation Kokkos

C++ 2.59 k

10 小时前

openmm / openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

Simulation Molecular Dynamics

C++ 1.67 k

2 天前

plumed / plumed2

Development version of plumed 2

Molecular Dynamics 插件 C++trajectory-analysis

C++ 447

5 天前

glotzerlab / hoomd-blue

Molecular dynamics and Monte Carlo soft matter simulation on GPUs.

CUDA Python Molecular Dynamics Simulation gpu singularity Docker particle-system

C++ 391

3 天前

glotzerlab / freud

Powerful, efficient particle trajectory analysis in scientific Python.

Molecular Dynamics analysis scientific-computing Python 数据分析 spatial-analysis particle-system computational-chemistry science

C++ 302

1 个月前

espressomd / espresso

The ESPResSo package

C++scientific-computing Molecular Dynamics lattice-boltzmann Physics Python

C++ 251

10 天前

Colvars / colvars

Collective variables library for molecular simulation and analysis programs

Simulation Molecular Dynamics lammps

C++ 231

2 天前

orest-d / p4vasp

p4vasp, the VASP Visualization Tool

可视化 Molecular Dynamics Physics

C++ 143

3 年前

khavernathy / mcmd

Monte Carlo and Molecular Dynamics Simulation Package

Molecular Dynamics polarization pdb Chemistry Physics physics-simulation periodicity molecular-simulation atomic Crystal

C++ 91

1 年前

pyscal / pyscal

Python library written in C++ for calculation of local atomic structural environment

Molecular Dynamics lammps

C++ 65

1 年前

andeplane / atomify

Real time molecular dynamics in the browser using LAMMPS

lammps Molecular Dynamics molecular-simulation 可视化 WebAssembly webgl

C++ 63

15 天前

aromanro / SolarSystem

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

Physics physics-simulation moon solar OpenGL glm lightning shadow XML shaders Molecular Dynamics mfc Simulation 3D

C++ 61

5 个月前

Mantevo / miniMD

MiniMD Molecular Dynamics Mini-App

Molecular Dynamics

C++ 50

6 个月前

mir-group / pair_nequip_allegro

#计算机科学#LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials

lammps 机器学习 Molecular Dynamics gpu PyTorch Kokkos

C++ 48

2 个月前

d-SEAMS / seams-core

The d-SEAMS C++ core engine

Molecular Dynamics trajectory-analysis Lua Nix analysis-framework

C++ 40

1 年前

HITS-MBM / gromacs-fda

Force Distribution Analysis (FDA) for GROMACS

Molecular Dynamics trajectory-analysis

C++ 34

1 年前

ECP-copa / ExaMiniMD

Molecular dynamics proxy application based on Kokkos

Kokkos lammps Molecular Dynamics

C++ 33

1 年前

aromanro / EventMolecularDynamics

A program implementing event driven molecular dynamics for hard smooth spheres, using OpenGL for displaying

particles Physics Molecular Dynamics OpenGL collision Simulation event-driven glm shaders mfc lightning physics-simulation 3D

C++ 23

1 年前

mosaic-group / openfpm

OpenFPM: A scalable open framework for particle and particle-mesh codes on parallel computers

heterogeneous-parallel-programming high-performance-computing Molecular Dynamics Simulation

C++ 21

4 天前

channotation / chap

CHAP is a tool for the functional annotation of ion channel structures:

Molecular Dynamics molecular-simulation

C++ 21

2 年前