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
  ☆21Updated 6 months ago
• z-gong / mstk
  Molecular simulation toolkit
  ☆17Updated this week
• duartegroup / metallicious
  ☆17Updated 10 months ago
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆33Updated 2 years ago
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆25Updated 9 months ago
• dspoel / remd-temperature-generator
  Temperature generator for Replica Exchange MD simulations
  ☆29Updated 2 years ago
• uiocompcat / tmQMg
  Repository for the tmQMg dataset files and analysis scripts.
  ☆14Updated 2 weeks ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆35Updated last month
• m-bone / AutoMapper
  A package of tools for automating the file preparation for the LAMMPS fix bond/react.
  ☆22Updated 2 years ago
• hklem / QMzyme
  QM-based enzyme model generation and validation.
  ☆14Updated last year
• isayevlab / aimnetcentral
  ☆40Updated last month
• Isra3l / ligpargen
  ☆71Updated 9 months ago
• leelasd / OPLS-AAM_for_Gromacs
  Gromacs Implementation of OPLS-AAM Force field
  ☆14Updated 7 years ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆19Updated last year
• z-gong / openmm-velocityVerlet
  OpenMM plugin for simulating electrochemical systems
  ☆21Updated 11 months ago
• choderalab / pymbar-examples
  Examples of applications of pymbar to various problems in simulation and experiment
  ☆23Updated 10 years ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆53Updated last week
• leelasd / OPLSAA-DB
  Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…
  ☆35Updated 7 years ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆43Updated 7 months ago
• Exscientia / physicsml
  A package for all physics based/related models
  ☆53Updated last year
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆45Updated last year
• juliacontrerasgarcia / NCIPLOT-4.2
  Program for revealing non-covalent interactions
  ☆34Updated 2 years ago
• MDAnalysis / WorkshopPrace2021
  Materials for the 2021 PRACE Workshop @ SurfSARA
  ☆30Updated 3 years ago
• samuelymei / freeenergy
  ☆41Updated this week
• TinkerTools / poltype2
  Poltype 2: Automated Parameterization for AMOEBA
  ☆47Updated 3 weeks ago
• CCQC / janus
  Python library for adaptive QM/MM methods
  ☆28Updated 5 years ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆54Updated last month
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆43Updated last month
• BartBruininks / mdvwhole
  Density based object completion over PBC.
  ☆30Updated 9 months ago
• liyuanhe211 / Chemical_Kinetics_Calculator
  A simple program to solve the Eyring Equation and first/second order kinetics.
  ☆20Updated 2 months ago