votca / csgLinks
Coarse-graining potentials from atomistic references made easy
☆26Updated 3 years ago
Alternatives and similar repositories for csg
Users that are interested in csg are comparing it to the libraries listed below
Sorting:
- A library that enables code interoperability via the MolSSI Driver Interface.☆33Updated 4 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 8 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 10 months ago
- Many-body dispersion library☆55Updated 8 months ago
- Tight Binding Machine Learning Toolkit☆38Updated this week
- Molecular dynamics and Monte Carlo simulation package for polymeric and molecular liquids☆34Updated 2 years ago
- Computational Chemistry Input Generator☆46Updated 7 months ago
- The source of the votca-csg and xtp packages☆48Updated 3 weeks ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆47Updated last year
- Corrections to the text of the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford Un…☆32Updated 2 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated last month
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆42Updated 4 months ago
- Parallel implementation of the Effective Fragment Potential Method☆24Updated 3 years ago
- optking: A molecular geometry optimization program☆23Updated 4 months ago
- ARC - Automatic Rate Calculator☆46Updated this week
- helPME: an efficient library for particle mesh Ewald☆29Updated 3 years ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆39Updated 9 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆39Updated 10 months ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆20Updated last month
- LAMMPS tutorials for both beginners and advanced users: the article☆24Updated last week
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆34Updated last month
- Yet Another extended Hueckel Molecular Orbital Package☆25Updated 2 months ago
- Python version of Grimme's D3-dispersion correction for Gaussian input/output☆17Updated 2 years ago
- MDAnalysis wrapper around Packmol☆33Updated 2 years ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated 2 years ago
- Quick Reaction Coordinate using Python☆39Updated last year
- Software Suite for Advanced General Ensemble Simulations☆87Updated 2 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆52Updated this week
- MolSSI Integral Reference Project☆25Updated 4 years ago
- A python script to plot an energy level diagram from an input file.☆28Updated 4 years ago