fzahari / ParFit
ParFit automates the process of fitting molecular-mechanics parameters to data obtained by ab-initio calculations.
☆9Updated 7 years ago
Related projects ⓘ
Alternatives and complementary repositories for ParFit
- An Avogadro plugin with a gui to create packmol input files and run packmol from within Avogadro.☆11Updated 14 years ago
- Implementation of various machine learning representations for molecules☆24Updated 2 years ago
- ARC - Automatic Rate Calculator☆43Updated this week
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆22Updated last year
- ☆57Updated this week
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆25Updated 7 months ago
- This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic …☆14Updated 6 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆33Updated 3 months ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆33Updated 2 years ago
- Molecular dynamics and Monte Carlo simulation package for polymeric and molecular liquids☆31Updated 2 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 3 months ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆55Updated last week
- Quick Reaction Coordinate using Python☆36Updated 4 months ago
- Program for revealing non-covalent interactions☆32Updated 2 years ago
- Yet Another extended Hueckel Molecular Orbital Package☆19Updated 7 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆43Updated last week
- Coarse-graining potentials from atomistic references made easy☆26Updated 3 years ago
- A simple python package for drawing attractive chemical reaction energy level diagrams☆28Updated 4 years ago
- Parallel implementation of the Effective Fragment Potential Method☆24Updated 2 years ago
- Generate supporting information documents for your computational chemistry manuscripts - Documentation: https://esigen.readthedocs.io☆20Updated 5 years ago
- Tools for ThermoML parsing☆19Updated 3 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆25Updated last month
- Dihedral scanner with wavefront propagation☆31Updated 7 months ago
- Databases and Interoperability in Quantum Chemistry☆13Updated 6 years ago
- Python wrapper for packmol molecule packing program☆10Updated 8 years ago
- Flexible storage of chemical topology for molecular simulation☆52Updated this week
- This library tackles the construction and efficient execution of computational chemistry workflows☆45Updated 9 months ago
- Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.☆12Updated this week
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- A framework for conducting polymer reference interaction site model (PRISM) calculations☆39Updated 3 years ago