Alternatives and similar repositories for gromacs_ff:

Users that are interested in gromacs_ff are comparing it to the libraries listed below

• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆75Updated last year
• MiaoLab20 / gamd-openmm
  Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…
  ☆78Updated 9 months ago
• huichenggong / Learning-Computation-with-Chenggong
  ☆39Updated 8 months ago
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆40Updated last year
• ChemBioHTP / EnzyHTP
  EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling
  ☆15Updated last week
• callumjd / AMBER-Membrane_protein_tutorial
  Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen
  ☆58Updated last year
• tdudgeon / simple-simulate-complex
  Simple protein-ligand complex simulation with OpenMM
  ☆82Updated last year
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 2 years ago
• sulfierry / free_energy_landscape
  The Free Energy Landscape Analysis tool offers a comprehensive suite for analyzing and visualizing the free energy landscape derived from…
  ☆21Updated last month
• maccallumlab / martini_openmm
  ☆53Updated last year
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆44Updated 3 years ago
• HITS-MCM / gromacs-ramd
  Random Acceleration Molecular Dynamics in GROMACS
  ☆35Updated 8 months ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆47Updated last year
• dptech-corp / Uni-GBSA
  An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…
  ☆102Updated 4 months ago
• wlsong / PyLipID
  A python toolkit for analysing membrane protein-lipid interactions.
  ☆63Updated last year
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆112Updated 3 months ago
• Gervasiolab / OpenBPMD
  ☆55Updated last year
• CCPBioSim / qmmm-workshop
  Workshop teaching QMMM using Amber
  ☆60Updated 2 years ago
• CharlesHahn / DuIvy
  some scripts for analysis of MD and CADD. And some tutorials.
  ☆53Updated 7 months ago
• wolberlab / OpenMMDL
  Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes
  ☆115Updated 2 weeks ago
• czodrowskilab / VSFlow
  ☆85Updated 3 weeks ago
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆56Updated last month
• durrantlab / gypsum_dl
  Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3…
  ☆53Updated last month
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆46Updated this week
• 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..
  ☆44Updated 4 years ago
• HITS-MBM / conan
  Analysis of contacts in molecular dynamics trajectories
  ☆42Updated 5 years ago
• BrooksResearchGroup-UM / pyCHARMM-Workshop
  pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…
  ☆67Updated last month
• PDBeurope / ccdutils
  A set of python tools to deal with PDB chemical components definitions for small molecules, taken from the wwPDB Chemical Component Dicti…
  ☆55Updated 2 weeks ago
• quantaosun / Dock-MD-FEP
  Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…
  ☆51Updated 7 months ago