Alternatives and similar repositories for PyTopol

Users that are interested in PyTopol are comparing it to the libraries listed below

• jag1g13 / pycgtool
  Generate coarse-grained molecular dynamics models from atomistic trajectories.
  ☆64Updated 2 years ago
• choderalab / torsionfit
  Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.
  ☆21Updated 3 years ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆67Updated 4 months ago
• leelasd / OPLS-AAM
  Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files
  ☆13Updated 9 years ago
• MobleyLab / FreeSolv
  Experimental and calculated small molecule hydration free energies
  ☆120Updated 2 years ago
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆112Updated last month
• BrooksResearchGroup-UM / FastMBAR
  A fast solver for large scale MBAR/UWHAM equations
  ☆39Updated 10 months ago
• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆66Updated last month
• akohlmey / topotools
  VMD plugin for manipulating topology information
  ☆37Updated last month
• MobleyLab / alchemical-analysis
  An open tool implementing some recommended practices for analyzing alchemical free energy calculations
  ☆128Updated last year
• bio-phys / PyDHAMed
  Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations
  ☆20Updated 7 years ago
• MDAnalysis / MDAPackmol
  MDAnalysis wrapper around Packmol
  ☆33Updated 2 years ago
• jhenin / qwrap
  Fast PBC wrapping and unwrapping for VMD
  ☆23Updated 7 months ago
• ricalessandri / Martini3-small-molecules
  Martini 3 small-molecule database
  ☆62Updated 11 months ago
• bio-phys / pydiffusion
  Analyse Rotational Diffusion Tensor from MD Simulations
  ☆21Updated 8 months ago
• Isra3l / ligpargen
  ☆71Updated 7 months ago
• openmm / openmm-tensorflow
  OpenMM plugin to define forces with neural networks
  ☆33Updated 5 years ago
• Marcello-Sega / pytim
  a python package for the interfacial analysis of molecular simulations
  ☆89Updated last month
• bio-phys / MDBenchmark
  Quickly generate, start and analyze benchmarks for molecular dynamics simulations.
  ☆80Updated 10 months ago
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆99Updated last year
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆53Updated last year
• kennovo / lsfitpar
  Program for robust fitting of bonded Molecular Mechanics parameters
  ☆15Updated 10 years ago
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆37Updated 2 years ago
• maccallumlab / martini_openmm
  ☆54Updated 2 years ago
• radakb / pynamd
  Python Tools for NAMD
  ☆21Updated 2 months ago
• Tsjerk / Insane
  INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems
  ☆65Updated last year
• cgmartini / martinize.py
  Create coarse grain Martini input files for Gromacs from (atomistic) pdb files.
  ☆37Updated 2 years ago
• MDAnalysis / WorkshopPrace2021
  Materials for the 2021 PRACE Workshop @ SurfSARA
  ☆30Updated 3 years ago
• tiwarylab / RAVE
  Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)
  ☆43Updated 5 years ago
• membrane-systems / PCAlipids
  Scripts for PCA and related analyses of lipid motions
  ☆10Updated 3 years ago