z-gong / openmm-velocityVerlet

Related projects: ⓘ

• paesanilab / MB-Fit
  ☆17Updated last year
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆26Updated last year
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆29Updated 3 months ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆23Updated 8 months ago
• mssm-labmmol / pypolybuilder
  ☆26Updated 2 years ago
• MSchauperl / RESP2
  ☆10Updated 4 years ago
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆15Updated 3 months ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆48Updated this week
• qcscine / chemoton
  ☆38Updated 3 weeks ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆19Updated 5 months ago
• apallath / WHAM
  Python package to construct free energy profiles from biased molecular simulation data using both log-likelihood maximization and self-co…
  ☆12Updated 2 months ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆16Updated 4 years ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆46Updated 2 months ago
• grimme-lab / DRACO
  Dynamic Radii Adjustment for COntinuum Solvation
  ☆11Updated 6 months ago
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆34Updated last year
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆32Updated last month
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆22Updated last week
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆23Updated 9 months ago
• juliacontrerasgarcia / NCIPLOT-4.2
  Program for revealing non-covalent interactions
  ☆30Updated last year
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆48Updated 2 years ago
• MDAnalysis / WorkshopPrace2021
  Materials for the 2021 PRACE Workshop @ SurfSARA
  ☆31Updated 2 years ago
• mccg-pas / group-wiki
  ☆14Updated last year
• rinikerlab / DASH-tree
  Partial Charge assignment for Molecular Dynamics
  ☆15Updated last month
• jthorton / de-forcefields
  Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules
  ☆20Updated 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
  ☆32Updated last month
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆18Updated 4 years ago
• Edinburgh-Chemistry-Teaching / ML-for-Chemistry
  ☆10Updated last year
• openforcefield / openff-recharge
  An automated framework for generating optimized partial charges for molecules
  ☆31Updated 3 weeks ago
• thomasple / FeNNol
  Force-field-enhanced Neural Networks optimized library
  ☆21Updated last month
• microsoft / accelerated-dft
  Repository to host supporting information and code samples for Accelerated DFT
  ☆12Updated last month