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
  ☆33Updated 3 years ago
• maccallumlab / martini_openmm
  ☆52Updated last year
• NNairIITK / Enhanced_Sampling_Methods_Tutorials
  Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..
  ☆43Updated 4 years ago
• huichenggong / Learning-Computation-with-Chenggong
  ☆39Updated 7 months ago
• ricalessandri / Martini3-small-molecules
  Martini 3 small-molecule database
  ☆57Updated 6 months ago
• callumjd / AMBER-Membrane_protein_tutorial
  Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen
  ☆57Updated last year
• dspoel / remd-temperature-generator
  Temperature generator for Replica Exchange MD simulations
  ☆27Updated 2 years ago
• intbio / gromacs_ff
  Trusted force field files for gromacs
  ☆44Updated 3 months ago
• ChemBioHTP / EnzyHTP
  EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling
  ☆15Updated this week
• MiaoLab20 / gamd-openmm
  Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…
  ☆75Updated 8 months ago
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆64Updated last year
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆43Updated 2 months ago
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆39Updated last year
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆109Updated 2 months ago
• Tsjerk / Insane
  INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems
  ☆53Updated 10 months ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆75Updated last year
• sulfierry / free_energy_landscape
  The Free Energy Landscape Analysis tool offers a comprehensive suite for analyzing and visualizing the free energy landscape derived from…
  ☆19Updated this week
• 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
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆122Updated 2 months ago
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆66Updated this week
• czodrowskilab / Machine-learning-meets-pKa
  ☆73Updated last year
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆58Updated last year
• 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.
  ☆21Updated 5 years ago
• pdynamo / pDynamo3
  The pDynamo molecular modeling and simulation program
  ☆35Updated last week
• tiwarylab / alphafold2rave
  ☆69Updated 7 months ago
• CCPBioSim / fesetup
  A tool for setting up free energy simulations.
  ☆35Updated 2 years ago
• YAMACS-SML / YAMACS
  Yasara plugins for Gromacs users
  ☆25Updated last year
• jalemkul / gridmat-md
  GridMAT-MD membrane analysis program
  ☆24Updated 6 years ago
• HITS-MCM / gromacs-ramd
  Random Acceleration Molecular Dynamics in GROMACS
  ☆34Updated 7 months ago
• RMeli / spyrmsd
  📐 Symmetry-corrected RMSD in Python
  ☆91Updated 3 months ago