TUHH-TVT / openCOSMO-RS_cppLinks
☆17Updated 4 months ago
Alternatives and similar repositories for openCOSMO-RS_cpp
Users that are interested in openCOSMO-RS_cpp are comparing it to the libraries listed below
Sorting:
- ☆24Updated 4 months ago
- ☆77Updated 2 months ago
- A Benchmark Implementation of COSMO-SAC☆65Updated last month
- Quick Reaction Coordinate using Python☆39Updated last year
- Pairwise interaction segment activity coefficients, reference implementation in Python☆17Updated last year
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆43Updated 5 months ago
- Automated calculation of cavity in molecular cages☆21Updated 4 months ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆35Updated 7 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆40Updated 11 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆53Updated last week
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆43Updated last year
- CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles☆30Updated this week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆53Updated 2 months ago
- Extended conductor-like polarizable continuum solvation model☆20Updated 4 months ago
- MLP training for molecular systems☆49Updated this week
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 9 months ago
- An Integrated VMD Graphical User Interface for Molecular Packing☆22Updated 7 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated last week
- Data files which may be used to test examples accompanying the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. T…☆15Updated 7 years ago
- ☆26Updated last week
- ☆60Updated 3 weeks ago
- A fully featured ASE calculator for xTB☆21Updated 9 months ago
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆14Updated 9 years ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆41Updated 3 months ago
- Various scripts for quantum chemistry (mainly ORCA)☆14Updated 5 months ago
- code for single-ended and double-ended molecular GSM☆61Updated last week