AMBER Archive (2003)

Subject: EXTRA_PTS: frtype 2 Should not be here

From: Artem Mamonov (artem_at_mercury.chem.pitt.edu)
Date: Tue Feb 25 2003 - 16:09:56 CST

Hello,

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