md-club Goto Github PK

amberff_trna

Amber force field parameters (based on ff99) for tRNAs

android_kernel_viewsonic_n710

ViewSonic ViewPad N710 Sources (based on android-tegra3-grouper-3.1-jb-mr0 repo)

ann_sampling

Learning free energy landscapes using artificial neural networks

ase_ani

ANI-1 neural net potential with python interface (ASE)

barnaba

Analyse Nucleic Acids Structure and Simulations with baRNAba

ddpcm

A fast domain decomposition based implementation of the COSMO solvation model

easytrader

提供券银河客户端/广发/湘财证券/雪球的基金、股票自动程序化交易以及自动打新，支持跟踪 joinquant /ricequant 模拟交易 和 实盘雪球组合, 量化交易组件

forcematching

fretutils

FRET simulation and distance reconstruction utilities written in Python

gambes

Gaussian-Mixture-Based Enhanced Sampling

gmonitor

gmonitor is a GPU monitor (Nvidia only at the moment)

gmx_mmd

An in-house version of MMD code based on Gromacs-2019.4

grompy

A python interface for the GROMACS molecular simulation package.

hmmlearn

Hidden Markov Models in Python, with scikit-learn like API

hybrid_ms_method

Method for integrating MS data from the Robinson lab.

i-pi

A Python wrapper for (ab initio) (path integrals) molecular dynamics

kiki

De novo metagenomic assembly

lstm_stock_prediction

This is an LSTM stock prediction using Tensorflow with Keras on top.

ludwig

A lattice Boltzmann code for complex fluids

md-task

Tool suite for analysing molecular dynamics trajectories using network analysis and PRS

mdtraj

A modern, open library for the analysis of molecular dynamics trajectories

nglview

IPython widget to interactively view molecular structures and trajectories

openfold

Trainable PyTorch reproduction of AlphaFold 2

openpathsampling

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

potential_solver

A Python module for solving electrostatic potential of a distribution of point charges using periodic boundary conditions.

pycp2k

Python Cp2k interface

pypanda

Python implementation of PANDA (Passing Attributes between Networks for Data Assimilation)

rna-enhanced-sampling

software-development

A primer on software development best practices for computational chemistry

strategies

quantitative trading with Javascript, Python, C++