Subject: CHARMM res number overflow

From: Marcin Krol <mykrol~at~cyf-kr.edu.pl>
Date: Fri, 30 Jan 2004 15:11:07 +0100 (MET)

Dear CCL'ers

I tried to perform energy minimization of a protein molecule immersed in a
rectangular box of water molecules. The structure is after 1ns of MD.
After SD started I got the message RESIDUE NUMBER OVERFLOW, even though I
know it is impossible (I performed 1ns MD on exactly the same system and I
minimized the structure at the begininnig of MD). The command coor orient
helps a bit - I got this overflow message after a couple of minimization
steps. There must be a problem with orienting water with respect to
protein and/or image atoms. If you know how I could perform minimzation
and what the problem actually is, please let me know.

Thank you in advance
marcin

Dr Marcin Krol
Zaklad Biostatystyki Collegium Medicum UJ
Kopernika 7E
31-501 Krakow
tel/fax (012) 422-77-64