Alternatives and similar repositories for openmm-velocityVerlet:

Users that are interested in openmm-velocityVerlet are comparing it to the libraries listed below

• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆25Updated last year
• paesanilab / MB-Fit
  ☆18Updated last year
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆28Updated 2 years ago
• mssm-labmmol / pypolybuilder
  ☆27Updated 2 years ago
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆30Updated 2 years ago
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆21Updated 2 months ago
• mccg-pas / group-wiki
  ☆14Updated 2 years ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆41Updated last month
• VicenteMartiCentelles / CageCavityCalc
  Automated calculation of cavity in molecular cages
  ☆18Updated this week
• rinikerlab / DASH-tree
  Partial Charge assignment for Molecular Dynamics
  ☆17Updated 4 months ago
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆36Updated 2 years ago
• selimsami / qforce
  ☆57Updated 2 months ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆38Updated 6 months ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆35Updated 5 months ago
• MDAnalysis / transport-analysis
  A Python package to compute and analyze transport properties.
  ☆11Updated 5 months ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆50Updated last week
• duartegroup / metallicious
  ☆16Updated 2 months ago
• MSchauperl / RESP2
  ☆10Updated 5 years ago
• openforcefield / openff-recharge
  An automated framework for generating optimized partial charges for molecules
  ☆32Updated last week
• fevangelista / vmd_cube
  A Python script for rendering cube files generated by Psi4
  ☆16Updated last week
• aa840 / ModSeminario_Py
  Python version of the modified Seminario method code
  ☆16Updated 4 years ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆15Updated 7 months ago
• atomistic-machine-learning / field_schnet
  ☆19Updated 2 years ago
• masrul / GenTopo
  Gromacs topology template generator
  ☆15Updated 3 years ago
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆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…
  ☆13Updated last year
• Edinburgh-Chemistry-Teaching / ML-for-Chemistry
  ☆10Updated last year
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆46Updated 6 months ago
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆36Updated 3 months ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆20Updated 4 years ago