TUHH-TVT / openCOSMO-RS_cppLinks
☆16Updated 6 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:
- ☆27Updated 6 months ago
- A Benchmark Implementation of COSMO-SAC☆67Updated 3 months ago
- ☆84Updated 4 months ago
- Quick Reaction Coordinate using Python☆39Updated last year
- Automated calculation of cavity in molecular cages☆21Updated 6 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆43Updated last year
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Updated 2 years ago
- Pairwise interaction segment activity coefficients, reference implementation in Python☆17Updated last year
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles☆29Updated 3 weeks ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated 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…☆44Updated 7 months ago
- Extended conductor-like polarizable continuum solvation model☆20Updated 6 months ago
- OpenMM plugin for simulating electrochemical systems☆21Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated last month
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 4 years ago
- ☆61Updated 2 months ago
- code for single-ended and double-ended molecular GSM☆63Updated 2 months ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 3 years ago
- ☆26Updated 3 weeks ago
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration☆20Updated 3 weeks ago
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆14Updated 9 years ago
- This is the repository corresponding to the TS-tools project.☆23Updated 3 weeks ago
- fast functionalisation of molecules☆37Updated 3 years ago
- Gromacs topology template generator☆15Updated 4 years ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated 10 months ago
- ☆20Updated 3 years ago
- MLP training for molecular systems☆54Updated 2 weeks ago