Alternatives and similar repositories for CageCavityCalc

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

• invemichele / opes
  Rethinking Metadynamics: From Bias Potentials to Probability Distributions
  ☆12Updated last year
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆27Updated last year
• Jan8be / metadynminer.py
  Python package for efficient analysis of HILLS files generated by Plumed metadynamics simulations. Inspired by the Metadynminer package f…
  ☆15Updated 7 months ago
• GongCHEN-1995 / GB-FFs-Model
  Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks
  ☆9Updated last year
• PodewitzLab / PyConSolv
  ☆24Updated 7 months ago
• invemichele / masterclass-22-03
  Repository of the data for PLUMED Masterclass 22.3
  ☆13Updated 10 months ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆47Updated last week
• rinikerlab / DASH-tree
  Partial Charge assignment for Molecular Dynamics
  ☆20Updated 3 months ago
• z-gong / openmm-velocityVerlet
  OpenMM plugin for simulating electrochemical systems
  ☆19Updated 8 months ago
• leelasd / OPLS-AAM_for_Gromacs
  Gromacs Implementation of OPLS-AAM Force field
  ☆14Updated 6 years ago
• mssm-labmmol / pypolybuilder
  ☆27Updated 3 years ago
• icomse / 3rd_workshop_advanced_sampling
  Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling
  ☆39Updated 2 years ago
• Edinburgh-Chemistry-Teaching / ML-for-Chemistry
  ☆11Updated last year
• isayevlab / aimnetcentral
  ☆23Updated last week
• fhh2626 / ABF-example-files-for-NAMD-and-OpenMM
  ☆9Updated 5 years ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆18Updated last year
• briling / xyz2svg
  A lightweight script to make vector images of molecules
  ☆12Updated 10 months ago
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆32Updated 2 years ago
• mme-ucl / MFI
  ☆12Updated 4 months ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆52Updated 10 months ago
• icomse / 9th_workshop_ml_for_molecules
  Repository for 9th I-CoMSE virtual workshop for machine learning for molecules
  ☆11Updated last month
• duartegroup / metallicious
  ☆17Updated 7 months ago
• Inniag / openmm-scripts-amoeba
  OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field
  ☆24Updated 5 years ago
• MSM-RAD-X-VMD-Plugin / PACKMOL-GUI
  An Integrated VMD Graphical User Interface for Molecular Packing
  ☆22Updated 5 months ago
• openforcefield / ccpbiosim-2023
  Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week
  ☆30Updated last year
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆36Updated 2 years ago
• drazen-petrov / SMArt
  ☆28Updated 3 weeks ago
• MDAnalysis / WorkshopPrace2021
  Materials for the 2021 PRACE Workshop @ SurfSARA
  ☆30Updated 3 years ago
• bioexcel / cp2K_qmmm_tutorials_for_biological_simulations
  Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.
  ☆22Updated 5 years ago
• icomse / mcmd_summer_2022
  Repository for material from the 2020 MC/MD Summer Workshop
  ☆13Updated 10 months ago