leeping

leeping's Stars

• openmm/openmm

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

  Language:C++1.7k822.9k566

• openbabel/openbabel

  Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

  Language:C++1.2k702k445

• mdtraj/mdtraj

  An open library for the analysis of molecular dynamics trajectories

  Language:Python665461.1k291

• non-ai-licenses/non-ai-licenses

  This repository contains software licenses that restrict software from being used in AI training datasets or AI technologies.

  48811821

• ParmEd/ParmEd

  Parameter/topology editor and molecular simulator

  Language:Python43630693159

• MolSSI/cookiecutter-cms

  Python-centric Cookiecutter for Molecular Computational Chemistry Packages

  Language:Python435258792

• choderalab/yank

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

  Language:Python1872376371

• leeping/geomeTRIC

  Geometry optimization code that includes the TRIC coordinate system

  Language:Python185125674

• proteneer/timemachine

  Differentiate all the things!

  Language:Python1571022619

• MolSSI/QCFractal

  A distributed compute and database platform for quantum chemistry.

  Language:Python1541430252

• leeping/forcebalance

  Systematic force field optimization.

  Language:Python150149073

• TinkerTools/tinker

  Tinker: Software Tools for Molecular Design

  Language:Fortran1472510173

• cooperative-computing-lab/cctools

  The Cooperative Computing Tools (cctools) enable large scale distributed computations to harness hundreds to thousands of machines from clusters, clouds, and grids.

  Language:C141191.3k125

• choderalab/openmoltools

  An open set of tools for automating tasks relating to small molecules

  Language:Python652113830

• openforcefield/openff-evaluator

  A physical property evaluation toolkit from the Open Forcefield Consortium.

  Language:Python562014920

• lpwgroup/torsiondrive

  Dihedral scanner with wavefront propagation

  Language:Python3363222

• openforcefield/smirnoff99Frosst

  A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format

  Language:Python308648

• rmcgibbo/resp2

  RESP plugin for PSI4

  Language:C++9635

• rmcgibbo/openmm-cmd

  OpenMM Command Line Application

  Language:Python79283

• rmcgibbo/qchem-utils

  Utilities for working with Q-Chem

  Language:Python7412

• altaetran/bayesianoracle

  bayesian optimization

  Language:Python3300

• j-wags/release-1-fitting

  Interface between ForceBalance and QCArchive

  Language:Python1100