Collection of useful scripts for the kind of calculations performed in the group
Script for calculating RESP charges of a molecular system. The system can be optimised by the program. As an output, a list of the atoms (with the input order) and the corresponding RESP charge of each atom is delivered.
- Source: https://wires.onlinelibrary.wiley.com/doi/full/10.1002/wcms.1457
- Dependencies installation can be found here
- Generate mol2 with GAFF atom types and frcmod with GAFF ff using antechamber/parmchk2 and parse RESP charges.
- Test multiconformer RESP charge fitting
- Add automatic designation of equivalent Hs