Alternatives and similar repositories for qmmm-workshop

Users that are interested in qmmm-workshop are comparing it to the libraries listed below

• bioexcel / gromacs-2022-cp2k-tutorial
  Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface
  ☆35Updated 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..
  ☆46Updated 4 years ago
• intbio / gromacs_ff
  Trusted force field files for gromacs
  ☆52Updated 7 months ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆66Updated 3 months ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆77Updated 2 years ago
• maccallumlab / martini_openmm
  ☆54Updated 2 years ago
• huichenggong / Learning-Computation-with-Chenggong
  ☆39Updated 11 months ago
• ricalessandri / Martini3-small-molecules
  Martini 3 small-molecule database
  ☆61Updated 10 months ago
• ChemBioHTP / EnzyHTP
  EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling
  ☆25Updated this week
• MiaoLab20 / gamd-openmm
  Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…
  ☆82Updated last month
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆124Updated 3 months ago
• HITS-MCM / gromacs-ramd
  Random Acceleration Molecular Dynamics in GROMACS
  ☆37Updated 11 months ago
• dspoel / remd-temperature-generator
  Temperature generator for Replica Exchange MD simulations
  ☆28Updated 2 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
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆65Updated last year
• CCPBioSim / fesetup
  A tool for setting up free energy simulations.
  ☆35Updated 2 years ago
• bestlab / force_fields
  Force fields in various formats
  ☆26Updated last year
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆40Updated 2 years ago
• Gervasiolab / OpenBPMD
  ☆65Updated last year
• callumjd / AMBER-Membrane_protein_tutorial
  Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen
  ☆65Updated last year
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆119Updated 3 weeks ago
• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆150Updated last month
• czodrowskilab / Machine-learning-meets-pKa
  ☆75Updated last year
• YAMACS-SML / YAMACS
  Yasara plugins for Gromacs users
  ☆27Updated last year
• CharlesHahn / DuIvy
  some scripts for analysis of MD and CADD. And some tutorials.
  ☆54Updated 10 months ago
• mqcomplab / MDANCE
  MDANCE is a flexible n-ary clustering package for all applications.
  ☆62Updated last month
• RMeli / spyrmsd
  📐 Symmetry-corrected RMSD in Python
  ☆98Updated last month
• Tsjerk / Insane
  INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems
  ☆63Updated last year
• openmm / openmm_workshops
  ☆36Updated 9 months ago
• tdudgeon / simple-simulate-complex
  Simple protein-ligand complex simulation with OpenMM
  ☆85Updated last year