cgmartini / martinize.py

Related projects ⓘ

Alternatives and complementary repositories for martinize.py

• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆55Updated 9 months ago
• maccallumlab / martini_openmm
  ☆49Updated last year
• maxscheurer / pycontact
  Analysis of non-covalent interactions in MD trajectories
  ☆51Updated last year
• MayLab-UConn / BUMPy
  ☆20Updated 2 years ago
• YAMACS-SML / YAMACS
  Yasara plugins for Gromacs users
  ☆24Updated 10 months ago
• Tsjerk / Insane
  INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems
  ☆45Updated 6 months ago
• jhenin / qwrap
  Fast PBC wrapping and unwrapping for VMD
  ☆23Updated this week
• ricalessandri / Martini3-small-molecules
  Martini 3 small-molecule database
  ☆54Updated 2 months ago
• openmm / openmm_workshops
  ☆31Updated 2 months ago
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆36Updated last year
• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆61Updated this week
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆60Updated last year
• lilyminium / psiresp
  RESP with inter- and intra-molecular constraints in Psi4.
  ☆29Updated last year
• openforcefield / ccpbiosim-2023
  Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week
  ☆30Updated 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
  ☆30Updated last year
• MiaoLab20 / gamd-openmm
  Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…
  ☆69Updated 4 months ago
• qusers / Q6
  Q6 Repository -- EVB, FEP and LIE simulator.
  ☆30Updated last year
• leelasd / OPLS-AAM_for_Gromacs
  Gromacs Implementation of OPLS-AAM Force field
  ☆13Updated 6 years ago
• BrooksResearchGroup-UM / FastMBAR
  A fast solver for large scale MBAR/UWHAM equations
  ☆37Updated 2 months ago
• harmsm / md-analysis-tools
  scripts for analyzing molecular dynamics trajectories using VMD
  ☆37Updated 9 years ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆59Updated 6 months ago
• noegroup / reform
  A simple implementation of replica exchange MD simulations for OpenMM.
  ☆23Updated 3 years ago
• jalemkul / gridmat-md
  GridMAT-MD membrane analysis program
  ☆23Updated 6 years ago
• p-j-smith / lipyphilic
  A Python toolkit for the analyis of lipid membrane simulations
  ☆29Updated 5 months ago
• owenvickery / cg2at
  Conversion of coarsegrain to atomistic (complete rewrite of the original CG2AT)
  ☆30Updated 3 months ago
• Inniag / openmm-scripts-amoeba
  OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field
  ☆23Updated 4 years ago
• GMPavanLab / Swarm-CG
  Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…
  ☆43Updated 2 months ago
• jthorton / de-forcefields
  Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules
  ☆21Updated 3 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.
  ☆19Updated 5 years ago
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆27Updated 4 years ago