Alternatives and similar repositories for HiMap

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

• MobleyLab / SeparatedTopologies
  Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
  ☆28Updated last year
• wiederm / endstate_correction
  Endstate corrections from MM to QML potential
  ☆14Updated last year
• drazen-petrov / SMArt
  ☆31Updated last week
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆46Updated 3 months ago
• choderalab / qmlify
  ☆44Updated 3 years ago
• openforcefield / openff-sage
  Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
  ☆21Updated 7 months ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆40Updated 2 years ago
• Inniag / openmm-scripts-amoeba
  OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field
  ☆27Updated 5 years ago
• graeter-group / grappa
  A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM
  ☆59Updated 2 weeks ago
• openforcefield / ccpbiosim-2023
  Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week
  ☆31Updated 2 years ago
• DingGroup / BayesMBAR
  Bayesian Multistate Bennett Acceptance Ratio Method
  ☆16Updated 3 months ago
• 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…
  ☆32Updated 8 months ago
• cbc-univie / transformato
  Set up relative free energy calculations using a common scaffold
  ☆24Updated 5 months ago
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆34Updated 7 months ago
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆50Updated last year
• MobleyLab / alchemical-setup
  ☆16Updated 9 years ago
• OpenFreeEnergy / ExampleNotebooks
  Notebooks demonstrating how to do simple tasks related to free energy calculations.
  ☆62Updated last week
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆81Updated last week
• Shualdon / QupKake
  ☆36Updated last year
• GilsonLabUCSD / pAPRika
  Advanced toolkit for binding free energy calculations
  ☆34Updated 5 months ago
• mahendra-awale / medchem_moves
  ☆49Updated 5 years ago
• openforcefield / openff-recharge
  An automated framework for generating optimized partial charges for molecules
  ☆39Updated last month
• SimonBoothroyd / absolv
  Absolute solvation free energy calculations with OpenFF and OpenMM
  ☆26Updated last year
• openforcefield / smirnoff99Frosst
  A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format
  ☆31Updated last month
• OpenFreeEnergy / alchemiscale
  a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home
  ☆33Updated 2 weeks ago
• forcefield / DiffNet
  ☆24Updated 5 years ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆43Updated last year
• OpenFreeEnergy / IndustryBenchmarks2024
  Repository for the 2024 OpenFE industry benchmark efforts
  ☆30Updated 4 months ago
• arwalkerlab / AutoParams
  ☆28Updated 2 years ago
• OpenFreeEnergy / kartograf
  This package contains tools for setting up hybrid-topology FE calculations
  ☆35Updated 3 weeks ago