AMBER Archive (2009)

Subject: [AMBER] PK zero for specific dihedral and parmchk

From: Loeffler, Hannes (STFC,DL,CSE) (
Date: Wed Sep 09 2009 - 03:00:20 CDT

I have used parmchk (AmberTools 1.2) to check for missing parameters (gaff) in a cyclo hexen derivative and got a few dihedrals within the ring reported as missing. What puzzles me is that PK has been set to zero for all of them. My understanding is that this would lead to zero energy (and zero forces) which doesn't make sense to me. Is there a reason why parmchk sets them to zero?

Scanned by iCritical.

_______________________________________________ AMBER mailing list