Alternatives and similar repositories for LICHEM_QMMM:

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

• MolSSI-MDI / MDI_Library
  A library that enables code interoperability via the MolSSI Driver Interface.
  ☆33Updated 3 weeks ago
• psi-rking / optking
  optking: A molecular geometry optimization program
  ☆23Updated last week
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆30Updated 6 months ago
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆30Updated 4 months ago
• greglandrum / yaehmop
  Yet Another extended Hueckel Molecular Orbital Package
  ☆20Updated 10 months ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆38Updated 7 months ago
• fevangelista / vmd_cube
  A Python script for rendering cube files generated by Psi4
  ☆17Updated last month
• ilyak / libefp
  Parallel implementation of the Effective Fragment Potential Method
  ☆24Updated 2 years ago
• andysim / helpme
  helPME: an efficient library for particle mesh Ewald
  ☆28Updated 2 years ago
• MFSJMenger / pysurf
  A Framework for Database Accelerated Quantum Chemistry
  ☆10Updated 6 months ago
• evangelistalab / fortecubeview
  A simple cube file viewer based on pythreejs
  ☆24Updated last year
• lpwgroup / torsiondrive
  Dihedral scanner with wavefront propagation
  ☆32Updated 10 months ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆47Updated this week
• TApplencourt / EMSL_Basis_Set_Exchange_Local
  Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.
  ☆16Updated 7 years ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆50Updated 3 weeks ago
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆31Updated 2 years ago
• selimsami / qforce
  ☆57Updated 3 months ago
• SCM-NV / qmflows
  This library tackles the construction and efficient execution of computational chemistry workflows
  ☆46Updated last year
• TinkerTools / tinker-hp
  Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs
  ☆84Updated 3 months ago
• dgasmith / gau2grid
  Fast computation of a gaussian and its derivative on a grid.
  ☆30Updated 9 months ago
• patonlab / FullMonte
  Automated Monte Carlo Conformational Searching with Python
  ☆17Updated 4 years ago
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆56Updated last week
• ddsolvation / ddX
  Fast continuum solvation based on domain decomposition
  ☆22Updated 2 months ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆20Updated 4 years ago
• masrul / GenTopo
  Gromacs topology template generator
  ☆15Updated 3 years ago
• choderalab / ambermini
  A stripped-down set of just antechamber, sqm, and tleap.
  ☆30Updated 3 years ago
• grimme-lab / enso
  energetic sorting of conformer rotamer ensembles
  ☆10Updated 2 years ago
• CisnerosResearch / LICHEM
  This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable …
  ☆13Updated 6 months ago
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆34Updated last year
• chemreps / chemreps
  Implementation of various machine learning representations for molecules
  ☆24Updated 3 years ago