TUHH-TVT / openCOSMO-RS_cppLinks
☆18Updated this week
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:
- ☆30Updated last month
- ☆92Updated 2 months ago
- A Benchmark Implementation of COSMO-SAC☆73Updated 6 months ago
- Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration☆21Updated 4 months ago
- Pairwise interaction segment activity coefficients, reference implementation in Python☆18Updated last year
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated this week
- Quick Reaction Coordinate using Python☆39Updated last year
- A wrapper to run xtb inside Gaussian.☆25Updated 5 years ago
- ☆61Updated 6 months ago
- Automated calculation of cavity in molecular cages☆23Updated 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…☆50Updated 3 months ago
- sTDA-xTB Hamiltonian for ground state☆22Updated 3 years ago
- Gromacs topology template generator☆15Updated 4 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆56Updated this week
- Fast continuum solvation based on domain decomposition☆26Updated 2 months ago
- CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles☆32Updated this week
- This is the repository corresponding to the TS-tools project.☆25Updated 4 months ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆45Updated last month
- code for single-ended and double-ended molecular GSM☆64Updated last month
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Updated last year
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆23Updated 3 years ago
- OpenMM plugin for simulating electrochemical systems☆21Updated last year
- MLP training for molecular systems☆55Updated last month
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago
- Implementation of various machine learning representations for molecules☆25Updated 4 years ago
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆53Updated last year
- This library tackles the construction and efficient execution of computational chemistry workflows☆52Updated last year
- An Integrated VMD Graphical User Interface for Molecular Packing☆30Updated last year
- ☆35Updated 5 months ago