Alternatives and similar repositories for Methods-for-enhanced-sampling-and-free-energy-calculations

Users that are interested in Methods-for-enhanced-sampling-and-free-energy-calculations are comparing it to the libraries listed below

• noegroup / reform
  A simple implementation of replica exchange MD simulations for OpenMM.
  ☆24Updated 4 years ago
• BrooksResearchGroup-UM / FastMBAR
  A fast solver for large scale MBAR/UWHAM equations
  ☆39Updated 11 months ago
• fjclark / red
  Robust Equilibration Detection
  ☆24Updated 4 months ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆52Updated this week
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆68Updated 5 months ago
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆101Updated last year
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• openmm / openmm_workshops
  ☆38Updated 11 months ago
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆56Updated last month
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆33Updated 2 years ago
• luigibonati / deep-learning-slow-modes
  Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"
  ☆20Updated last year
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆76Updated this week
• tiwarylab / SGOOP
  Spectral Gap Optimization of Parameters
  ☆18Updated 5 years ago
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆47Updated 3 years ago
• Exscientia / physicsml
  A package for all physics based/related models
  ☆53Updated 11 months ago
• NNairIITK / Enhanced_Sampling_Methods_Tutorials
  Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..
  ☆48Updated 4 years ago
• ghorbanimahdi73 / GraphVampNet
  ☆15Updated 3 years ago
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆39Updated 2 months ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆70Updated 2 weeks 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.
  ☆22Updated 5 years ago
• BartBruininks / mdvwhole
  Density based object completion over PBC.
  ☆30Updated 8 months ago
• jthorton / de-forcefields
  Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules
  ☆23Updated last year
• Inniag / openmm-scripts-amoeba
  OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field
  ☆24Updated 5 years ago
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆72Updated 2 years ago
• p-j-smith / lipyphilic
  A Python toolkit for the analyis of lipid membrane simulations
  ☆32Updated 2 weeks ago
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆24Updated 9 months ago
• leelasd / OPLS-AAM_for_Gromacs
  Gromacs Implementation of OPLS-AAM Force field
  ☆14Updated 7 years ago
• isayevlab / aimnetcentral
  ☆36Updated 3 weeks ago
• dspoel / remd-temperature-generator
  Temperature generator for Replica Exchange MD simulations
  ☆29Updated 2 years ago
• craabreu / openmm_rigidbody_plugin
  Rigid Body Dynamics with OpenMM
  ☆12Updated 7 years ago