EXTRA_PTS: frtype 2 Should not be here

From: Artem Mamonov <artem.mercury.chem.pitt.edu>
Date: Tue, 25 Feb 2003 17:09:56 -0500 (EST)


I use parm99EP.dat force field to prepare input files to run MD with
sander(amber7). Sander crashes when I add a formyl group at the end of the
peptide with an error message: "EXTRA_PTS: frtype 2 Should not be here". I
checked the source code, it seems that it happens because carbonyl group
in formyl is a terminal group and is not working properly with sander. I
am wondering what would be the best way to fix this bug?

thank you very much,

Artem Mamonov
Graduate Student
Department of Chemistry
University of Pittsburgh
Pittsburgh PA 15260
Tel:(412) 624-7125
Received on Tue Feb 25 2003 - 22:53:01 PST
Custom Search