patonlab / GoodVibesLinks
Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
☆149Updated last year
Alternatives and similar repositories for GoodVibes
Users that are interested in GoodVibes are comparing it to the libraries listed below
Sorting:
- Light-weight tight-binding framework☆157Updated last month
- ☆71Updated 8 months ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆84Updated 2 months ago
- Conversion tool for molecular simulations☆211Updated last year
- automated reaction profile generation☆187Updated 3 weeks ago
- An open source Python framework for transition interface and path sampling calculations.☆112Updated 3 months ago
- molSimplify code☆195Updated last week
- the simple alchemistry library☆219Updated 2 weeks ago
- Automatic MARTINI parametrization of small organic molecules☆68Updated 3 months ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman …☆114Updated last month
- A Python package for calculating molecular features☆179Updated last week
- Thermal and photochemical reaction path optimization and discovery☆69Updated last year
- Gromacs to Lammps simulation converter☆84Updated last year
- A client interface to the QCArchive Project (read-only image of QCFractal)☆34Updated 2 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated last month
- AI-enhanced computational chemistry☆108Updated 3 weeks ago
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆269Updated last month
- code for single-ended and double-ended molecular GSM☆62Updated last month
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆67Updated last year
- Python Library for Automating Molecular Simulations☆85Updated this week
- VMD plugin for manipulating topology information☆37Updated 3 months ago
- An open tool implementing some recommended practices for analyzing alchemical free energy calculations☆129Updated last year
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆138Updated 3 months ago
- ☆80Updated 3 months ago
- Molecular Orbital PACkage☆153Updated 2 weeks ago
- Molecular structure optimizer☆125Updated 2 years ago
- Efficient And Fully Differentiable Extended Tight-Binding☆102Updated 3 weeks ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆101Updated last year
- Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.☆24Updated last year
- a tool for creating Molecular Dynamics-ready models of polymeric systems☆22Updated 6 years ago