Alternatives and similar repositories for cookiecutter-cms:

Users that are interested in cookiecutter-cms are comparing it to the libraries listed below

• choderalab / pymbar
  Python implementation of the multistate Bennett acceptance ratio (MBAR)
  ☆246Updated 5 months ago
• openforcefield / openff-toolkit
  The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…
  ☆334Updated this week
• openmm / openmmforcefields
  CHARMM and AMBER forcefields for OpenMM (with small molecule support)
  ☆282Updated last week
• hjkgrp / molSimplify
  molSimplify code
  ☆182Updated this week
• alchemistry / alchemlyb
  the simple alchemistry library
  ☆207Updated 2 months ago
• Colvars / colvars
  Collective variables library for molecular simulation and analysis programs
  ☆218Updated this week
• jensengroup / propka
  PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.
  ☆285Updated last year
• choderalab / openmmtools
  A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
  ☆263Updated last month
• choderalab / yank
  An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
  ☆183Updated last year
• Acellera / htmd
  HTMD: Programming Environment for Molecular Discovery
  ☆265Updated 2 months ago
• alanwilter / acpype
  OFFICIAL: AnteChamber PYthon Parser interfacE
  ☆221Updated last month
• lukasturcani / stk
  A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …
  ☆253Updated 3 months ago
• isayev / ASE_ANI
  ANI-1 neural net potential with python interface (ASE)
  ☆221Updated last year
• crest-lab / crest
  CREST - A program for the automated exploration of low-energy molecular chemical space.
  ☆222Updated 3 weeks ago
• scanberg / viamd
  Visual Interactive Analysis of Molecular Dynamics
  ☆281Updated last week
• shirtsgroup / InterMol
  Conversion tool for molecular simulations
  ☆194Updated 9 months ago
• openforcefield / openff-forcefields
  Force fields produced by the Open Force Field Initiative
  ☆148Updated 2 weeks ago
• chemosim-lab / ProLIF
  Interaction Fingerprints for protein-ligand complexes and more
  ☆391Updated this week
• marrink-lab / polyply_1.0
  Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
  ☆136Updated 5 months ago
• molmod / openmm-tutorial-msbs
  OpenMM tutorial for the MSBS course
  ☆161Updated this week
• Amber-MD / pytraj
  Python interface of cpptraj
  ☆176Updated last month
• m3g / packmol
  Packmol - Initial configurations for molecular dynamics simulations
  ☆251Updated 2 weeks ago
• sha256feng / mldl-md-dynamics
  A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.
  ☆312Updated 4 years ago
• westpa / westpa
  WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
  ☆197Updated last week
• jensengroup / xyz2mol
  Converts an xyz file to an RDKit mol object
  ☆262Updated last month
• choderalab / espaloma
  Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
  ☆229Updated 3 months ago
• torchmd / torchmd
  End-To-End Molecular Dynamics (MD) Engine using PyTorch
  ☆597Updated last month
• openmm / openmm-torch
  OpenMM plugin to define forces with neural networks
  ☆193Updated 2 weeks ago
• MobleyLab / basic_simulation_training
  A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …
  ☆113Updated 6 years ago
• TinkerTools / tinker
  Tinker: Software Tools for Molecular Design
  ☆138Updated last week