MilesYyh

MilesYyh's Stars

• CrawfordGroup/ProgrammingProjects

  C++ Programming Tutorial in Chemistry

  4062213134

• ParmEd/ParmEd

  Parameter/topology editor and molecular simulator

  Language:Python38433662148

• jensengroup/propka

  PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.

  Language:Python2581810658

• leeping/geomeTRIC

  Geometry optimization code that includes the TRIC coordinate system

  Language:Python153115065

• MolSSI-BSE/basis_set_exchange

  A repository for quantum chemistry basis sets

  Language:Python1531519644

• tubiana/TTClust

  clusterize molecular dynamic trajectories (amber, gromacs, charmm, namd, pdb...)

  Language:Python10463036

• Jerkwin/gmxtools

  tools for GROMACS

  Language:HTML962944

• liyuanhe211/Solution_for_Every_Gaussian_Error_Message

  Reliable explanation and ways to solve the error messages for the Gaussian quantum chemistry program. This is a per request English translation for a long blog in Chinese I wrote a few years back.

  61119

• Warlocat/A-Not-So-Short-Guide-for-LinJun-Group

  浙江大学王林军课题组入门指南

  Language:TeX604113

• RagnarB83/ash

  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit solution, crystal or protein environment.

  Language:Python54411213

• intbio/gromacs_ff

  Trusted force field files for gromacs

  Language:Rich Text Format386512

• QChASM/SEQCROW

  Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output from quantum chemistry computations.

  Language:Python222166

• AspirinCode/protein-science

  A collection of useful tutorials for Protein Science

  Language:Jupyter Notebook172011

• RagnarB83/chemshell-QMMM-protein-setup

  MM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshell) and the ORCA code as QM code for Chemshell.)

  Language:Tcl17226

• JecaTosovic/WaterNetworkAnalysis

  Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis

  Language:Python15262

• QChASM/Aaron

  AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions.

  Language:Perl1542311

• Eigenstate/psfgen

  NAMD's psfgen + Python improvements

  Language:C13233

• RagnarB83/QMprogram-tools

  Various scripts for quantum chemistry (mainly ORCA)

  Language:Python12300

• hpc2n/CourseEfficientMD

  Language:Rich Text Format6602

• Alexander-Qi/gauss-scirpts

  useful scripts for Gaussian, ORCA and more

  Language:Python510

• jxzhangcc/PIO-py3

  Principal Interacting Orbital analysis for python 3

  Language:Python5111

• Zuttergutao/Opemm_Tutorial

  Language:Jupyter Notebook5102

• dhimanray/Enzyme_Kinetics_OPES_flooding

  Language:Python4100

• matteoaldeghi/alchemical-analysis

  An open tool implementing some recommended practices for analyzing alchemical free energy calculations

  Language:Python4100

• jlmaccal/BakerProteins

  Language:Python2201

• Wodnerstruck/CPP-Quantum-Chemistry-Practice

  Language:C++2201

• leeping/resp

  Work in progress

  Language:C++120

• seapovedac/paper-2023_NS1-membrane_interaction

  Scripts for analysis of MD simulations for two NS1 of Zika virus interacting with a membrane.

  Language:OpenEdge ABL1100

• vgapsys/HDXer

  HDXer is a package to compute Hydrogen-Deuterium exchange data from biomolecular simulations, compare to experiment, and perform ensemble refinement to fit a structrual ensemble to the experimental data

  Language:Python1000

• Zanterix/PDBFixer

  Language:Python110