Honza-R / mopac-mlLinks
MOPAC wrapper providing the PM6-ML correction
☆18Updated last month
Alternatives and similar repositories for mopac-ml
Users that are interested in mopac-ml are comparing it to the libraries listed below
Sorting:
- Absolute solvation free energy calculations with OpenFF and OpenMM☆22Updated 8 months ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last month
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Standalone charge assignment from Espaloma framework.☆40Updated last year
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆34Updated this week
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 5 years ago
- Examples of applications of pymbar to various problems in simulation and experiment☆23Updated 10 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- ☆31Updated last year
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated 8 months ago
- Quick and dirty protonation☆16Updated 3 years ago
- Package for consistent reporting of relative free energy results☆39Updated 2 months ago
- Bayesian Multistate Bennett Acceptance Ratio Method☆14Updated 3 weeks ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆40Updated last month
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆22Updated 5 years ago
- Advanced toolkit for binding free energy calculations