Alternatives and similar repositories for GROMACS

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

• NNairIITK / Enhanced_Sampling_Methods_Tutorials
  Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..
  ☆46Updated 4 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
  ☆37Updated last year
• ricalessandri / Martini3-small-molecules
  Martini 3 small-molecule database
  ☆61Updated 10 months ago
• bioexcel / gromacs-2022-cp2k-tutorial
  Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface
  ☆35Updated 3 years ago
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆40Updated 2 years ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆69Updated last week
• HITS-MCM / gromacs-ramd
  Random Acceleration Molecular Dynamics in GROMACS
  ☆37Updated 11 months ago
• qusers / qligfep
  ☆49Updated 2 weeks ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆66Updated 4 months ago
• otayfuroglu / deepQM
  ☆28Updated last month
• huichenggong / Learning-Computation-with-Chenggong
  ☆39Updated 11 months ago
• emleddin / research-scripts
  Different run and analysis scripts as described in the research guides.
  ☆13Updated 2 years ago
• harmsm / md-analysis-tools
  scripts for analyzing molecular dynamics trajectories using VMD
  ☆38Updated 10 years ago
• MikkelDA / COBY
  COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3
  ☆39Updated last week
• delemottelab / string-method-swarms-trajectories
  A python implementation of the string method with swarms of trajectories using GROMACS
  ☆18Updated 2 years ago
• dspoel / remd-temperature-generator
  Temperature generator for Replica Exchange MD simulations
  ☆28Updated 2 years ago
• maxscheurer / pycontact
  Analysis of non-covalent interactions in MD trajectories
  ☆58Updated 5 months ago
• jalemkul / gridmat-md
  GridMAT-MD membrane analysis program
  ☆25Updated 6 years ago
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆65Updated last year
• UCL-CCS / TIES_MD
  Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
  ☆32Updated last year
• CBDD / pyMDmix
  ☆13Updated 2 weeks ago
• arwalkerlab / AutoParams
  ☆27Updated last year
• qusers / Q6
  Q6 Repository -- EVB, FEP and LIE simulator.
  ☆31Updated last year
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 2 years ago
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆60Updated last year
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆53Updated 2 years ago
• markusfleck / PARENT
  PARENT: a parallel software suite for the calculation of configurational entropy in biomolecular systems
  ☆15Updated 3 years ago
• Isra3l / ligpargen
  ☆67Updated 6 months ago
• intbio / gromacs_ff
  Trusted force field files for gromacs
  ☆52Updated 7 months ago
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆70Updated 2 years ago