Honza-R / mopac-ml
MOPAC wrapper providing the PM6-ML correction
☆16Updated 3 months ago
Alternatives and similar repositories for mopac-ml:
Users that are interested in mopac-ml are comparing it to the libraries listed below
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆12Updated last week
- ☆27Updated last month
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 5 years ago
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆17Updated last week
- ☆26Updated last year
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last year
- Absolute solvation free energy calculations with OpenFF and OpenMM☆22Updated 5 months ago
- Standalone charge assignment from Espaloma framework.☆39Updated 9 months ago
- Bayesian Multistate Bennett Acceptance Ratio Method☆13Updated 4 months ago
- OpenFF NAGL☆16Updated 2 weeks ago
- Robust Equilibration Detection☆21Updated last week
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 2 years ago
- A tutorials suite for BioSimSpace.☆25Updated 3 weeks ago
- RESP with inter- and intra-molecular constraints in Psi4.☆31Updated last year
- Examples of applications of pymbar to various problems in simulation and experiment☆21Updated 10 years ago
- Gromacs Implementation of OPLS-AAM Force field☆13Updated 6 years ago
- Advanced toolkit for binding free energy calculations☆32Updated 4 months ago
- This package contains tools for setting up hybrid-topology FE calculations☆28Updated last week
- ☆21Updated 8 months ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆22Updated 9 months ago
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆31Updated last month
- Partial Charge assignment for Molecular Dynamics☆19Updated 2 months ago
- Automated calculation of cavity in molecular cages☆19Updated last month
- Temperature generator for Replica Exchange MD simulations☆28Updated 2 years ago
- Repository for the 2024 OpenFE industry benchmark efforts☆16Updated 3 weeks ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆24Updated 5 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year