Alternatives and similar repositories for pytim

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

• jag1g13 / pycgtool
  Generate coarse-grained molecular dynamics models from atomistic trajectories.
  ☆64Updated 2 years ago
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆112Updated 2 months ago
• Isra3l / ligpargen
  ☆71Updated 7 months ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆53Updated 2 weeks ago
• akohlmey / topotools
  VMD plugin for manipulating topology information
  ☆37Updated 2 months ago
• MDAnalysis / MDAPackmol
  MDAnalysis wrapper around Packmol
  ☆33Updated 2 years ago
• shirtsgroup / InterMol
  Conversion tool for molecular simulations
  ☆209Updated last year
• patonlab / GoodVibes
  Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
  ☆148Updated 11 months ago
• degiacom / assemble
  a tool for creating Molecular Dynamics-ready models of polymeric systems
  ☆22Updated 6 years ago
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆124Updated 2 years ago
• hernanchavezthielemann / GRO2LAM
  Gromacs to Lammps simulation converter
  ☆82Updated last year
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆68Updated last year
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆101Updated last year
• bio-phys / MDBenchmark
  Quickly generate, start and analyze benchmarks for molecular dynamics simulations.
  ☆80Updated 11 months ago
• SSAGESproject / SSAGES
  Software Suite for Advanced General Ensemble Simulations
  ☆88Updated 2 years ago
• Martini-Force-Field-Initiative / M3-Small-Molecules
  Martini 3 small molecule database
  ☆62Updated this week
• tblite / tblite
  Light-weight tight-binding framework
  ☆154Updated this week
• selimsami / qforce
  ☆60Updated last month
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆65Updated 11 months ago
• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆68Updated 2 months ago
• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆83Updated last month
• mosdef-hub / foyer
  A package for atom-typing as well as applying and disseminating forcefields
  ☆133Updated this week
• molmod / QuickFF
  A Python code to quickly derive ab initio parameterized force fields.
  ☆43Updated last year
• msultan / SML_CV
  Using supervised machine learning to build collective variables for accelerated sampling
  ☆28Updated 7 years ago
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆56Updated last month
• thomasunderwood / ClayFF
  A GROMACS implementation of the ClayFF force field
  ☆36Updated 2 years ago
• leeping / forcebalance
  Systematic force field optimization.
  ☆151Updated 8 months ago
• MDAnalysis / WorkshopPrace2021
  Materials for the 2021 PRACE Workshop @ SurfSARA
  ☆30Updated 3 years ago
• TUHH-TVT / openCOSMO-RS_py
  ☆77Updated 2 months ago
• theochem / iodata
  Python library for reading, writing, and converting computational chemistry file formats and generating input files.
  ☆138Updated 2 months ago