Alternatives and similar repositories for assemble

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

• Isra3l / ligpargen
  ☆78Updated 11 months ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆71Updated last year
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆54Updated 2 weeks ago
• MDAnalysis / MDAPackmol
  MDAnalysis wrapper around Packmol
  ☆35Updated 2 years ago
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆64Updated last week
• faccts / opi
  ORCA Python Interface
  ☆104Updated 2 weeks ago
• akohlmey / topotools
  VMD plugin for manipulating topology information
  ☆40Updated 6 months ago
• Ianiusha / Uselfuls_Scripts
  python scripts useful to users of computational chemistry software
  ☆43Updated 3 years ago
• paduagroup / clandp
  Force field for ionic liquids
  ☆70Updated 6 months ago
• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆95Updated last month
• patonlab / GoodVibes
  Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
  ☆153Updated 3 weeks ago
• hernanchavezthielemann / GRO2LAM
  Gromacs to Lammps simulation converter
  ☆86Updated 2 years ago
• TUHH-TVT / openCOSMO-RS_py
  ☆91Updated last month
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆95Updated last week
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆103Updated last year
• MDAnalysis / WorkshopPrace2021
  Materials for the 2021 PRACE Workshop @ SurfSARA
  ☆30Updated 4 years ago
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆71Updated last year
• aa840 / ModSeminario_Py
  Python version of the modified Seminario method code
  ☆16Updated 5 years ago
• grimme-lab / g-xtb
  Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).
  ☆118Updated 4 months ago
• bio-phys / pydiffusion
  Analyse Rotational Diffusion Tensor from MD Simulations
  ☆22Updated last year
• Marcello-Sega / pytim
  a python package for the interfacial analysis of molecular simulations
  ☆93Updated 2 weeks ago
• grimme-lab / std2
  std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…
  ☆49Updated 2 months ago
• tblite / tblite
  Light-weight tight-binding framework
  ☆172Updated last week
• thomasunderwood / ClayFF
  A GROMACS implementation of the ClayFF force field
  ☆40Updated 2 years ago
• zorkzou / Molden2AIM
  Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.
  ☆59Updated 4 months ago
• selimsami / qforce
  ☆61Updated 5 months ago
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆114Updated 6 months ago
• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆71Updated 6 months ago
• molmod / QuickFF
  A Python code to quickly derive ab initio parameterized force fields.
  ☆44Updated 2 years ago
• jag1g13 / pycgtool
  Generate coarse-grained molecular dynamics models from atomistic trajectories.
  ☆64Updated 2 weeks ago