biowerkzeug

When performing some MC simulations, I added my own ligands. For one of them I had missing parameters (new atom types) and I had therefore to add them in the oplsaa_forcefield.dat file. When looking at the 'DIHEDRALTYPES:' section, it is written 'Type V1 V2 V3 V4', but in fact it seems that the parameters to add should be the 'V1/2 V2/2 V3/2' (from Maestro for instance) multiply by two.
Does Hippo needs the V1-V6 (truncated to 4) or the V1-V3 coefficients?

Hippo uses only V1, V2, V3 as in the 1996 OPLS-AA forcefield paper

You can convert parameters from gromacs to hippo units using the attached excel sheet.