Alternatives and similar repositories for BayesMBAR

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

• rinikerlab / reeds
  This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…
  ☆31Updated 2 weeks ago
• UCL-CCS / TIES_MD
  Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
  ☆32Updated last year
• tiwarylab / amino
  Automatic Mutual Information Noise Omission
  ☆15Updated 8 months ago
• drazen-petrov / SMArt
  ☆28Updated last month
• wehs7661 / ensemble_md
  A python package for performing GROMACS simulation ensembles
  ☆13Updated last month
• OpenBioSim / biosimspace_tutorials
  A tutorials suite for BioSimSpace.
  ☆25Updated last month
• openforcefield / ccpbiosim-2023
  Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week
  ☆30Updated last year
• cbc-univie / transformato
  Set up relative free energy calculations using a common scaffold
  ☆24Updated 2 months ago
• GongCHEN-1995 / GB-FFs-Model
  Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks
  ☆9Updated last year
• delemottelab / string-method-swarms-trajectories
  A python implementation of the string method with swarms of trajectories using GROMACS
  ☆18Updated 2 years ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 2 years ago
• BrooksResearchGroup-UM / FastMBAR
  A fast solver for large scale MBAR/UWHAM equations
  ☆39Updated 9 months ago
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆28Updated last week
• dspoel / remd-temperature-generator
  Temperature generator for Replica Exchange MD simulations
  ☆28Updated 2 years ago
• JecaTosovic / WaterNetworkAnalysis
  Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis
  ☆17Updated 2 weeks ago
• SimonBoothroyd / absolv
  Absolute solvation free energy calculations with OpenFF and OpenMM
  ☆22Updated 6 months ago
• moldyn / dcTMD
  Analysis framework of dissipation-corrected targeted molecular dynamics (dcTMD) simulations.
  ☆15Updated last month
• OpenFreeEnergy / alchemiscale
  a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home
  ☆28Updated 2 weeks ago
• shirtsgroup / cg_openmm
  Tools to build coarse grained models and perform simulations with OpenMM
  ☆24Updated 2 years ago
• openmm / openmm_workshops
  ☆36Updated 9 months ago
• choderalab / pymbar-examples
  Examples of applications of pymbar to various problems in simulation and experiment
  ☆21Updated 10 years ago
• mme-ucl / MFI
  ☆12Updated last week
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆41Updated 8 months ago
• federico-fogolari / pdb2entropy
  Entropy from PDB conformational ensembles
  ☆8Updated last year
• OpenFreeEnergy / feflow
  Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits
  ☆13Updated last week
• OpenFreeEnergy / IndustryBenchmarks2024
  Repository for the 2024 OpenFE industry benchmark efforts
  ☆22Updated this week
• michellab / BioSimSpaceTutorials
  ☆25Updated last year
• dlukauskis / funnel_maker
  Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.
  ☆14Updated last year
• Inniag / openmm-scripts-amoeba
  OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field
  ☆24Updated 5 years ago
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆39Updated 11 months ago