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intbio / gromacs_ff

Trusted force field files for gromacs
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No default Improper Dihedral Types in amber14sb_OL15.ff #2

Open k-swayze opened 4 years ago

k-swayze commented 4 years ago

I am trying to use grommp to write a tpr file but keep encountering the following error when trying to use amber14sb_OL15.ff:

ERROR 9 [file topol_Protein_chain_C.itp, line 142001]: No default Improper Dih. types

Has anyone every encountered/solved this issue?

molsim commented 4 years ago

Hi, I'd start debugging by looking exactly at the line 142001 to see what impropers it could not find.

satary commented 4 years ago

It is highly likely that the error is in histidine. Not all protonation forms work correctly for some reason.

Gab0 commented 3 years ago

Hey, I've had a similar issue, except not with that exact line number. The fix described solved it for me:

http://zhenglz.blogspot.com/2017/05/fixing-bugs-in-ff14sb-port-for-gromacs.html

This applies to at least amber14sb and amber14sb_parmbsc1_cufix.

I wonder if the repo owner (or anyone that would create the pull request) is in a position to apply the fix in the source file, or should be redistribute the force fields as they are and lead the users to the patch instructions?