sscake Goto Github PK

ashbaugh_potential_for_hoomd-blue_v3

Plugin for implementation of Ashbaugh potential in HOOMD-blue v3

awesome-cs

计算机优质书籍搜罗+学习路线推荐！

awesome-github-repo

收集整理 GitHub 上高质量、有趣的开源项目。

bgflow

Boltzmann Generators and Normalizing Flows in PyTorch

cp2k

Quantum chemistry and solid state physics software package

cs-self-learning

计算机自学指南

cs_ccme_posts

公众号推送备份

deeplearning

深度学习入门教程, 优秀文章, Deep Learning Tutorial

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

duivy

some scripts for analysis of MD and CADD. And some tutorials.

e3_diffusion_for_molecules

gromacs-2022-cp2k-tutorial

Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface

gromacswrapper

GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2021 supported).

hoomd-tf

A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD

hps2gmx_topol_converter

This program aims to generate the topology file in GROMACS format to use GROMACS built-in analysis program after the implementation of HydroPathy Scale (HPS) simulation.

lattice_microbes

logiops

An unofficial userspace driver for HID++ Logitech devices

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics trajectories.

minimal_cell

proteinmpnn

Code for the ProteinMPNN paper

pytorch-gan

PyTorch implementations of Generative Adversarial Networks.

remd_analysis

A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations

rfdiffusion

Code for running RFdiffusion

rtw89-bt

Out-of-kernel driver for Realtek BT devices found in rtw89 devides.

streamlit

Streamlit — The fastest way to build data apps in Python