Alternatives and similar repositories for gmxapi:

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

• maxscheurer / pycontact
  Analysis of non-covalent interactions in MD trajectories
  ☆56Updated 4 months ago
• openmm / openmm_workshops
  ☆35Updated 8 months ago
• maccallumlab / martini_openmm
  ☆54Updated 2 years ago
• dseeliger / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆60Updated 4 years ago
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆58Updated last year
• qusers / Q6
  Q6 Repository -- EVB, FEP and LIE simulator.
  ☆31Updated last year
• CCPBioSim / fesetup
  A tool for setting up free energy simulations.
  ☆36Updated 2 years ago
• GilsonLabUCSD / pAPRika
  Advanced toolkit for binding free energy calculations
  ☆32Updated 4 months ago
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆40Updated 2 years ago
• HITS-MCM / gromacs-ramd
  Random Acceleration Molecular Dynamics in GROMACS
  ☆36Updated 9 months ago
• bioexcel / biobb
  Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…
  ☆58Updated last month
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆67Updated last year
• Tsjerk / Insane
  INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems
  ☆57Updated last year
• wlsong / PyLipID
  A python toolkit for analysing membrane protein-lipid interactions.
  ☆63Updated 2 years ago
• gph82 / mdciao
  mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data
  ☆33Updated last month
• bowman-lab / fast
  ☆15Updated 9 months ago
• openforcefield / smirnoff99Frosst
  A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format
  ☆28Updated 7 months ago
• freesasa / freesasa-python
  FreeSASA Python Module
  ☆54Updated last year
• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆66Updated 5 months ago
• williamdlees / AmberUtils
  Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods
  ☆20Updated 5 years ago
• callumjd / AMBER-Umbrella_COM_restraint_tutorial
  Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane
  ☆32Updated last year
• bio-phys / PyDHAMed
  Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations
  ☆20Updated 7 years ago
• intbio / gromacs_ff
  Trusted force field files for gromacs
  ☆47Updated 6 months ago
• MDAnalysis / UserGuide
  User Guide for MDAnalysis
  ☆25Updated 3 weeks ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆67Updated this week
• IAlibay / MDRestraintsGenerator
  Python code for generating Boresch restraints from MD simulations
  ☆20Updated 2 years ago
• bestlab / force_fields
  Force fields in various formats
  ☆26Updated last year
• ricalessandri / Martini3-small-molecules
  Martini 3 small-molecule database
  ☆59Updated 8 months ago
• cbc-univie / transformato
  Set up relative free energy calculations using a common scaffold
  ☆22Updated 2 weeks ago
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆40Updated 3 years ago