Alternatives and similar repositories for gmxapi

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

• dseeliger / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆67Updated 4 years ago
• maxscheurer / pycontact
  Analysis of non-covalent interactions in MD trajectories
  ☆65Updated last year
• maccallumlab / martini_openmm
  ☆61Updated 3 weeks ago
• Tsjerk / Insane
  INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems
  ☆73Updated last year
• marrink-lab / vermouth-martinize
  Describe and apply transformation on molecular structures and topologies
  ☆130Updated last month
• qusers / Q6
  Q6 Repository -- EVB, FEP and LIE simulator.
  ☆35Updated 2 years ago
• MiaoLab20 / gamd-openmm
  Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…
  ☆89Updated 5 months ago
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆63Updated last year
• openforcefield / smirnoff99Frosst
  A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format
  ☆31Updated 2 weeks ago
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆81Updated 2 weeks ago
• openmm / openmm_workshops
  ☆40Updated last year
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆73Updated 2 months ago
• intbio / gromacs_ff
  Trusted force field files for gromacs
  ☆65Updated last year
• maccallumlab / meld
  Modeling with limited data
  ☆60Updated 3 weeks ago
• RMeli / spyrmsd
  📐 Symmetry-corrected RMSD in Python
  ☆109Updated 2 weeks ago
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆65Updated 5 months ago
• bioexcel / biobb
  Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…
  ☆63Updated 2 weeks ago
• michellab / BioSimSpace
  Code and resources for the EPSRC BioSimSpace project.
  ☆78Updated 4 months ago
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆39Updated 2 years ago
• openmm / openmm-setup
  An application for configuring and running simulations with OpenMM
  ☆76Updated 2 months ago
• cbc-univie / transformato
  Set up relative free energy calculations using a common scaffold
  ☆24Updated 4 months ago
• CCPBioSim / qmmm-workshop
  A repository containing the build steps for the ccpbiosim workshop on QM/MM
  ☆68Updated 2 weeks ago
• Becksteinlab / GromacsWrapper
  GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).
  ☆184Updated 4 months ago
• lilyminium / psiresp
  RESP with inter- and intra-molecular constraints in Psi4.
  ☆32Updated 2 years ago
• wolberlab / pyrod
  PyRod - Tracing water molecules in molecular dynamics simulations
  ☆55Updated 2 months ago
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆72Updated 2 years ago
• MobleyLab / basic_simulation_training
  A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …
  ☆117Updated 7 years ago
• BartBruininks / mdvwhole
  Density based object completion over PBC.
  ☆30Updated last year
• bowman-lab / enspara
  Modeling molecular ensembles with scalable data structures and parallel computing
  ☆37Updated 2 months ago
• gph82 / mdciao
  mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data
  ☆37Updated 3 weeks ago