Alternatives and similar repositories for MoloVol

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

• VicenteMartiCentelles / CageCavityCalc
  Automated calculation of cavity in molecular cages
  ☆23Updated last month
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated last month
• isayevlab / aimnetcentral
  AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations
  ☆56Updated last week
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆32Updated 3 years ago
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆34Updated 6 months ago
• delemottelab / string-method-swarms-trajectories
  A python implementation of the string method with swarms of trajectories using GROMACS
  ☆18Updated 3 years ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆71Updated last week
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆58Updated 11 months ago
• leelasd / OPLS-AAM_for_Gromacs
  Gromacs Implementation of OPLS-AAM Force field
  ☆14Updated 7 years ago
• aa840 / ModSeminario_Py
  Python version of the modified Seminario method code
  ☆16Updated 5 years ago
• cbc-univie / transformato
  Set up relative free energy calculations using a common scaffold
  ☆24Updated 4 months ago
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆46Updated 3 months ago
• hklem / QMzyme
  QM-based enzyme model generation and validation.
  ☆15Updated last month
• Isra3l / ligpargen
  ☆78Updated last year
• BartBruininks / mdvwhole
  Density based object completion over PBC.
  ☆30Updated last year
• duartegroup / metallicious
  ☆19Updated 3 weeks ago
• samuelymei / freeenergy
  ☆44Updated this week
• choderalab / pymbar-examples
  Examples of applications of pymbar to various problems in simulation and experiment
  ☆24Updated 10 years ago
• Exscientia / physicsml
  A package for all physics based/related models
  ☆54Updated last year
• fjclark / red
  Robust Equilibration Detection
  ☆26Updated 4 months ago
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆25Updated last year
• wutobias / r2z
  A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian spac…
  ☆15Updated 2 years ago
• uiocompcat / tmQMg
  Repository for the tmQMg dataset files and analysis scripts.
  ☆14Updated 2 months ago
• dspoel / remd-temperature-generator
  Temperature generator for Replica Exchange MD simulations
  ☆29Updated 3 years ago
• arwalkerlab / AutoParams
  ☆28Updated 2 years ago
• drazen-petrov / SMArt
  ☆30Updated 3 weeks ago
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆47Updated last year
• icomse / 3rd_workshop_advanced_sampling
  Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling
  ☆42Updated 2 years ago
• m-bone / AutoMapper
  A package of tools for automating the file preparation for the LAMMPS fix bond/react.
  ☆23Updated 3 years ago
• z-gong / mstk
  Molecular simulation toolkit
  ☆19Updated 3 months ago