Alternatives and similar repositories for WorkshopPrace2021

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

• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆70Updated 2 years ago
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆37Updated 2 years ago
• BartBruininks / mdvwhole
  Density based object completion over PBC.
  ☆30Updated 6 months ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆52Updated 11 months ago
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆32Updated 2 years ago
• MayLab-UConn / BUMPy
  ☆25Updated 3 years ago
• tiwarylab / amino
  Automatic Mutual Information Noise Omission
  ☆15Updated 8 months ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆49Updated this week
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆56Updated 2 months ago
• delemottelab / string-method-swarms-trajectories
  A python implementation of the string method with swarms of trajectories using GROMACS
  ☆18Updated 2 years ago
• 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"
  ☆18Updated last year
• degiacom / assemble
  a tool for creating Molecular Dynamics-ready models of polymeric systems
  ☆22Updated 6 years ago
• dspoel / remd-temperature-generator
  Temperature generator for Replica Exchange MD simulations
  ☆28Updated 2 years ago
• NNairIITK / Enhanced_Sampling_Methods_Tutorials
  Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..
  ☆46Updated 4 years ago
• p-j-smith / lipyphilic
  A Python toolkit for the analyis of lipid membrane simulations
  ☆30Updated 2 weeks ago
• bio-phys / pydiffusion
  Analyse Rotational Diffusion Tensor from MD Simulations
  ☆19Updated 7 months ago
• tiwarylab / RAVE
  Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)
  ☆43Updated 5 years ago
• leelasd / OPLS-AAM_for_Gromacs
  Gromacs Implementation of OPLS-AAM Force field
  ☆14Updated 6 years ago
• VicenteMartiCentelles / CageCavityCalc
  Automated calculation of cavity in molecular cages
  ☆20Updated 3 months ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆69Updated this week
• fjclark / red
  Robust Equilibration Detection
  ☆22Updated last month
• openforcefield / openforcefield-forcebalance
  Optimization of OpenFF parameters using ForceBalance and QCArchive
  ☆11Updated 3 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
• openmm / openmm_workshops
  ☆36Updated 9 months ago
• z-gong / openmm-velocityVerlet
  OpenMM plugin for simulating electrochemical systems
  ☆19Updated 9 months ago
• bio-phys / cnt-martini
  Generates Martini models for open carbon nanotubes to use with Gromacs.
  ☆15Updated 3 years ago
• vladislavivanistsev / RTIL-FF
  Gromacs Topology Files for common Ionic Liquids
  ☆21Updated 7 months ago