Alternatives and similar repositories for WorkshopPrace2021

Users that are interested in WorkshopPrace2021 are comparing it to the libraries listed below

• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆54Updated 3 months ago
• VicenteMartiCentelles / CageCavityCalc
  Automated calculation of cavity in molecular cages
  ☆23Updated 7 months ago
• aa840 / ModSeminario_Py
  Python version of the modified Seminario method code
  ☆16Updated 4 years ago
• bio-phys / cnt-martini
  Generates Martini models for open carbon nanotubes to use with Gromacs.
  ☆15Updated 3 years ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆54Updated last month
• Isra3l / ligpargen
  ☆74Updated 10 months ago
• p-j-smith / lipyphilic
  A Python toolkit for the analyis of lipid membrane simulations
  ☆33Updated this week
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆72Updated 2 years ago
• z-gong / openmm-velocityVerlet
  OpenMM plugin for simulating electrochemical systems
  ☆21Updated last year
• NNairIITK / Enhanced_Sampling_Methods_Tutorials
  Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..
  ☆49Updated 4 years ago
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆57Updated 2 weeks ago
• icomse / 3rd_workshop_advanced_sampling
  Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling
  ☆42Updated 2 years ago
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆33Updated 2 years ago
• mssm-labmmol / pypolybuilder
  ☆28Updated 3 years ago
• Edinburgh-Chemistry-Teaching / ML-for-Chemistry
  ☆12Updated 2 years ago
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆25Updated 11 months ago
• jag1g13 / pycgtool
  Generate coarse-grained molecular dynamics models from atomistic trajectories.
  ☆64Updated 2 years ago
• BartBruininks / mdvwhole
  Density based object completion over PBC.
  ☆30Updated 10 months ago
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆39Updated 2 years ago
• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆69Updated 4 months ago
• juliacontrerasgarcia / NCIPLOT-4.2
  Program for revealing non-covalent interactions
  ☆34Updated 3 years ago
• grimme-lab / xtb4stda
  sTDA-xTB Hamiltonian for ground state
  ☆20Updated 3 years ago
• MDAnalysis / MDAPackmol
  MDAnalysis wrapper around Packmol
  ☆33Updated 2 years ago
• mdpoleto / tupa
  TUPÃ: Electric field analyses for molecular simulations
  ☆21Updated 4 months ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆70Updated 2 weeks ago
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆65Updated 3 months ago
• MSchauperl / RESP2
  ☆10Updated 5 years ago
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆101Updated last year
• Psi4Education / psi4education
  Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.
  ☆54Updated 3 years ago
• icomse / mcmd_summer_2022
  Repository for material from the 2020 MC/MD Summer Workshop
  ☆13Updated last year