choderalab / mmtools

Related projects ⓘ

Alternatives and complementary repositories for mmtools

• callumjd / AMBER-Membrane_protein_tutorial
  Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen
  ☆53Updated last year
• CCPBioSim / fesetup
  A tool for setting up free energy simulations.
  ☆34Updated 2 years ago
• bigginlab / ABFE_workflow
  This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
  ☆43Updated last week
• 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
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆37Updated last year
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆64Updated 10 months ago
• isayevlab / pKa-ANI
  Accurate prediction of protein pKa with representation learning
  ☆41Updated 7 months ago
• maxscheurer / pycontact
  Analysis of non-covalent interactions in MD trajectories
  ☆51Updated last year
• gph82 / mdciao
  mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data
  ☆30Updated last week
• wlsong / PyLipID
  A python toolkit for analysing membrane protein-lipid interactions.
  ☆60Updated last year
• openmm / openmm_workshops
  ☆31Updated 2 months ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆35Updated last year
• arwalkerlab / AutoParams
  ☆26Updated 10 months ago
• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆134Updated 2 months 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
  ☆30Updated last year
• cbc-univie / transformato
  Set up relative free energy calculations using a common scaffold
  ☆22Updated 2 months ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆52Updated 2 years ago
• maccallumlab / martini_openmm
  ☆49Updated last year
• huichenggong / Learning-Computation-with-Chenggong
  ☆39Updated 3 months ago
• qusers / Q6
  Q6 Repository -- EVB, FEP and LIE simulator.
  ☆30Updated last year
• otayfuroglu / deepQM
  ☆27Updated 5 months ago
• Gervasiolab / OpenBPMD
  ☆53Updated last year
• BrooksResearchGroup-UM / pyCHARMM-Workshop
  pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…
  ☆63Updated last year
• dkoes / md-scripts
  A collections of scripts for working molecular dynamics simulations
  ☆40Updated 5 months ago
• rinikerlab / restraintmaker
  Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…
  ☆17Updated 2 years ago
• qusers / qligfep
  ☆47Updated 4 months ago
• choderalab / qmlify
  ☆41Updated 2 years ago
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆55Updated 9 months ago
• bioexcel / gromacs-2022-cp2k-tutorial
  Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface
  ☆31Updated 3 years ago
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆43Updated 3 years ago
• HITS-MCM / gromacs-ramd
  Random Acceleration Molecular Dynamics in GROMACS
  ☆32Updated 3 months ago