Alternatives and similar repositories for jws2txt

Users that are interested in jws2txt are comparing it to the libraries listed below

• Isra3l / ligpargen
  ☆72Updated 9 months ago
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆65Updated 2 months ago
• marrink-lab / vermouth-martinize
  Describe and apply transformation on molecular structures and topologies
  ☆121Updated last week
• MobleyLab / basic_simulation_training
  A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …
  ☆115Updated 6 years ago
• MobleyLab / alchemical-analysis
  An open tool implementing some recommended practices for analyzing alchemical free energy calculations
  ☆132Updated last year
• alchemistry / alchemlyb
  the simple alchemistry library
  ☆220Updated last month
• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆159Updated 2 months ago
• Martini-Force-Field-Initiative / M3-Small-Molecules
  Martini 3 small molecule database
  ☆65Updated last week
• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆69Updated 4 months ago
• CCPBioSim / fesetup
  A tool for setting up free energy simulations.
  ☆36Updated 2 years ago
• RMeli / spyrmsd
  📐 Symmetry-corrected RMSD in Python
  ☆105Updated last month
• jalemkul / gmx_tutorials_livecoms
  LiveCoMS GROMACS Tutorials Paper
  ☆126Updated 6 years ago
• patonlab / GoodVibes
  Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
  ☆149Updated last month
• alanwilter / acpype
  OFFICIAL: AnteChamber PYthon Parser interfacE
  ☆236Updated 4 months ago
• fgrunewald / Martini_PolyPly
  Tool for generating MARTINI Polymer itps and structures
  ☆16Updated 5 years ago
• callumjd / AMBER-Membrane_protein_tutorial
  Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen
  ☆67Updated 2 years ago
• MobleyLab / FreeSolv
  Experimental and calculated small molecule hydration free energies
  ☆124Updated 2 years ago
• tubiana / TTClust
  clusterize molecular dynamic trajectories (amber, gromacs, charmm, namd, pdb...)
  ☆117Updated last year
• marrink-lab / polyply_1.0
  Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
  ☆168Updated last month
• 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
• CCPBioSim / qmmm-workshop
  A repository containing the build steps for the ccpbiosim workshop on QM/MM
  ☆67Updated last week
• maxscheurer / pycontact
  Analysis of non-covalent interactions in MD trajectories
  ☆63Updated 9 months ago
• YAMACS-SML / YAMACS
  Yasara plugins for Gromacs users
  ☆32Updated last year
• bioexcel / gromacs-2022-cp2k-tutorial
  Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface
  ☆37Updated 3 years ago
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆72Updated 2 years ago
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆129Updated last week
• drroe / AmberMdPrep
  Wrapper script for preparing explicitly solvated systems for molecular dynamics simulations with Amber.
  ☆17Updated last year
• ML4chemArg / Intro-to-Machine-Learning-in-Chemistry
  ☆110Updated 3 years ago
• Becksteinlab / GromacsWrapper
  GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).
  ☆179Updated last month
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆130Updated last week