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
  ☆40Updated last year
• fjclark / red
  Robust Equilibration Detection
  ☆26Updated 2 months ago
• MikkelDA / COBY
  COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3
  ☆42Updated last week
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆71Updated last month
• Inniag / openmm-scripts-amoeba
  OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field
  ☆27Updated 5 years ago
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆40Updated 3 weeks ago
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆57Updated 2 months ago
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆72Updated 2 years ago
• openmm / openmm_workshops
  ☆39Updated last year
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆54Updated last week
• BartBruininks / mdvwhole
  Density based object completion over PBC.
  ☆30Updated 11 months ago
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆94Updated last week
• NNairIITK / Enhanced_Sampling_Methods_Tutorials
  Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..
  ☆49Updated 4 years ago
• tiwarylab / SGOOP
  Spectral Gap Optimization of Parameters
  ☆18Updated 5 years ago
• choderalab / pymbar-examples
  Examples of applications of pymbar to various problems in simulation and experiment
  ☆23Updated 10 years ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years 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 6 years ago
• dspoel / remd-temperature-generator
  Temperature generator for Replica Exchange MD simulations
  ☆29Updated 2 years ago
• spiwokv / anncolvar
  Collective variables by artificial neural networks
  ☆10Updated 3 years ago
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆25Updated last year
• maccallumlab / martini_openmm
  ☆58Updated 2 years ago
• JingHuangLab / openmm_deepmd_plugin
  ☆22Updated 5 months ago
• tiwarylab / RAVE
  Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)
  ☆44Updated 5 years ago
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆65Updated 4 months ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated last week
• p-j-smith / lipyphilic
  A Python toolkit for the analyis of lipid membrane simulations
  ☆33Updated last month
• ShijiZ / PyRESP
  ☆11Updated 9 months ago
• lilyminium / psiresp
  RESP with inter- and intra-molecular constraints in Psi4.
  ☆32Updated 2 years ago
• strodel-group / ATRANET
  ☆14Updated last year