Alternatives and similar repositories for molcalc

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

• choderalab / ambermini
  A stripped-down set of just antechamber, sqm, and tleap.
  ☆33Updated 4 years ago
• selimsami / qforce
  ☆61Updated 2 months ago
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆101Updated last year
• leeping / forcebalance
  Systematic force field optimization.
  ☆152Updated 9 months ago
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆82Updated this week
• mosdef-hub / gmso
  Flexible storage of chemical topology for molecular simulation
  ☆63Updated this week
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆76Updated last year
• jag1g13 / pycgtool
  Generate coarse-grained molecular dynamics models from atomistic trajectories.
  ☆64Updated 2 years ago
• SCM-NV / PLAMS
  Python Library for Automating Molecular Simulations
  ☆85Updated this week
• cyllab / CalcUS
  Quantum Chemistry Web Platform
  ☆71Updated last month
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆112Updated 3 months ago
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆56Updated 2 weeks ago
• dspoel / Toy-MD
  Python code for learning Molecular Dynamics simulations
  ☆53Updated 4 years ago
• Mishima-syk / psikit
  psi4+RDKit
  ☆102Updated 4 months ago
• bio-phys / MDBenchmark
  Quickly generate, start and analyze benchmarks for molecular dynamics simulations.
  ☆80Updated last year
• skblnw / mkvmd_render
  How to make images for publication using VMD
  ☆37Updated 4 years ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• 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
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆56Updated 2 months ago
• insilichem / esigen
  Generate supporting information documents for your computational chemistry manuscripts - Documentation: https://esigen.readthedocs.io
  ☆21Updated 6 years ago
• emleddin / pdbxyz-xyzpdb
  Scripts to convert between PDB to Tinker XYZ files, without using the existing TINKER programs for conversion.
  ☆14Updated 4 years ago
• MayLab-UConn / BUMPy
  ☆25Updated 3 years ago
• Marcello-Sega / pytim
  a python package for the interfacial analysis of molecular simulations
  ☆92Updated last month
• chrisjsewell / PyGauss
  An interactive tool for supporting the lifecycle of a computational molecular chemistry investigation
  ☆25Updated 3 years ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆70Updated last month
• lab-cosmo / sketchmap
  Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular
  ☆46Updated 11 months ago
• molmod / molmod
  MolMod is a collection of molecular modelling tools for python.
  ☆60Updated last year
• openforcefield / openff-interchange
  A project (and object) for storing, manipulating, and converting molecular mechanics data.
  ☆79Updated this week
• lpwgroup / torsiondrive
  Dihedral scanner with wavefront propagation
  ☆34Updated 4 months ago
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆125Updated 2 years ago