Open k-swayze opened 4 years ago
Hi, I'd start debugging by looking exactly at the line 142001 to see what impropers it could not find.
It is highly likely that the error is in histidine. Not all protonation forms work correctly for some reason.
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?
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?