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:
- Tight Binding Machine Learning Toolkit☆38Updated 3 weeks ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 9 months ago
- A library that enables code interoperability via the MolSSI Driver Interface.☆33Updated 4 months ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆47Updated last year
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 7 months ago
- helPME: an efficient library for particle mesh Ewald☆29Updated 3 years ago
- Computational Chemistry Input Generator☆46Updated 6 months ago
- Yet Another extended Hueckel Molecular Orbital Package☆23Updated 2 months ago
- Parallel implementation of the Effective Fragment Potential Method☆24Updated 2 years ago
- The source of the votca-csg and xtp packages☆48Updated last week
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆53Updated last year
- An API for the Polarizable Continuum Model☆33Updated 2 years ago
- optking: A molecular geometry optimization program☆23Updated 3 months ago
- A python utility to convert between XYZ and Z-matrix geometries.☆41Updated 2 years ago
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆88Updated 7 months ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆42Updated 3 months ago
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆41Updated 2 years ago
- The future of Packmol☆34Updated 3 weeks ago
- Fast continuum solvation based on domain decomposition☆23Updated last month
- A Python script for rendering cube files generated by Psi4☆17Updated 2 months ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆37Updated 8 months ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated last week
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated 2 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated 2 weeks ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆19Updated 2 weeks ago
- Quick Reaction Coordinate using Python☆38Updated 11 months ago
- Many-body dispersion library☆54Updated 8 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆51Updated this week
- Let's benchmark quantum chemistry packages!☆21Updated 4 years ago
- MDAnalysis wrapper around Packmol☆31Updated 2 years ago