votca / csgLinks
Coarse-graining potentials from atomistic references made easy
☆26Updated 4 years ago
Alternatives and similar repositories for csg
Users that are interested in csg are comparing it to the libraries listed below
Sorting:
- An API for the Polarizable Continuum Model☆36Updated 2 years ago
- Computational Chemistry Input Generator☆50Updated 2 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 5 months ago
- ARC - Automatic Rate Calculator☆47Updated this week
- Many-body dispersion library☆57Updated last month
- The source of the votca-csg and xtp packages☆57Updated this week
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆49Updated 2 years ago
- Software Suite for Advanced General Ensemble Simulations☆89Updated 2 years ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆76Updated 7 months ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆28Updated last year
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Updated last year
- Tight Binding Machine Learning Toolkit☆44Updated 3 weeks ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆52Updated last year
- Library first implementation of the D3 dispersion correction☆76Updated 4 months ago
- Molecular dynamics and Monte Carlo simulation package for polymeric and molecular liquids☆35Updated 3 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆56Updated last week
- optking: A molecular geometry optimization program☆25Updated 4 months ago
- A Benchmark Implementation of COSMO-SAC☆72Updated 6 months ago
- ☆30Updated 5 years ago
- Python program for aggregation and reaction☆23Updated last year
- A Python script for rendering cube files generated by Psi4☆19Updated 9 months ago
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆100Updated 6 months ago
- ASE density-functional tight-binding calculator☆68Updated 11 months ago
- ☆61Updated 5 months ago
- A set of tutorials to introduce new users to mBuild☆11Updated 4 years ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆49Updated 2 months ago
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆53Updated last year
- Computing Diffusion Coefficients in Macromolecular Simulations: The Diffusion Coefficient Tool for VMD☆36Updated 2 years ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆59Updated 5 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆71Updated this week