Alternatives and similar repositories for md-analysis-tools

Users that are interested in md-analysis-tools are comparing it to the libraries listed below

• RagnarB83 / chemshell-QMMM-protein-setup
  MM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshe…
  ☆23Updated last year
• mobiochem / MoBioTools
  A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…
  ☆29Updated last year
• 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 2 years ago
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆65Updated last month
• dspoel / remd-temperature-generator
  Temperature generator for Replica Exchange MD simulations
  ☆29Updated 2 years ago
• leelasd / OPLSAA-DB
  Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…
  ☆35Updated 7 years ago
• maxscheurer / pycontact
  Analysis of non-covalent interactions in MD trajectories
  ☆61Updated 8 months ago
• spiwokv / metadynminer
  Package for reading, analysis and visualization of metadynamics HILLS
  ☆36Updated last year
• jag1g13 / pycgtool
  Generate coarse-grained molecular dynamics models from atomistic trajectories.
  ☆64Updated 2 years ago
• Martini-Force-Field-Initiative / M3-Small-Molecules
  Martini 3 small molecule database
  ☆64Updated last month
• choderalab / pymbar-examples
  Examples of applications of pymbar to various problems in simulation and experiment
  ☆23Updated 10 years ago
• KurtzmanLab / SSTMap
  Solvation Structure and Thermodynamic Mapping
  ☆40Updated last year
• dkoes / md-scripts
  A collections of scripts for working molecular dynamics simulations
  ☆44Updated last month
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆35Updated last month
• bioexcel / gromacs-2022-cp2k-tutorial
  Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface
  ☆36Updated 3 years ago
• NNairIITK / Enhanced_Sampling_Methods_Tutorials
  Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..
  ☆49Updated 4 years ago
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆40Updated 3 years ago
• qusers / Q6
  Q6 Repository -- EVB, FEP and LIE simulator.
  ☆34Updated last year
• cbc-univie / transformato
  Set up relative free energy calculations using a common scaffold
  ☆24Updated 3 weeks ago
• panwarp / PyL3dMD
  PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package
  ☆31Updated last year
• Becksteinlab / MDPOW
  Calculation of water/solvent partition coefficients with Gromacs.
  ☆28Updated 10 months ago
• openmm / openmm_workshops
  ☆39Updated last year
• rinikerlab / restraintmaker
  Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…
  ☆19Updated 2 years ago
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆33Updated 2 months ago
• leelasd / OPLS-AAM_for_Gromacs
  Gromacs Implementation of OPLS-AAM Force field
  ☆14Updated 7 years ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆68Updated 6 months ago
• bioexcel / cp2K_qmmm_tutorials_for_biological_simulations
  Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.
  ☆22Updated 5 years ago
• MikkelDA / COBY
  COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3
  ☆40Updated last week
• MDAnalysis / UserGuide
  User Guide for MDAnalysis
  ☆27Updated this week
• pdynamo / pDynamo3
  The pDynamo molecular modeling and simulation program
  ☆38Updated 2 months ago