VMD-L Mailing List

From: Bogdan Costescu (bogdan.costescu_at_IWR.Uni-Heidelberg.De)
Date: Thu Jul 15 2004 - 13:46:26 CDT

On Thu, 15 Jul 2004, Jerry Xu wrote:

> ***** LEVEL -3 WARNING FROM <MAKGRP> *****
> ***** maximum number of atoms per group exceeded

OK, so this comes from the nonbonded exclusion calculations. The
parameter that is checked against is defined as:

"The maximum number of atoms in any electrostatic group"

and has a value of 1000 (MAXING in source/fcm/dimens.fcm). And when
you look earlier in the output (reformatted to avoid line wrap):

   Number of atoms = 1569 Number of groups = 1

So you are asking CHARMM to put all your 1569 atoms in one group and
this fails. Is this your (or psfgen's) intention ? When I did
calculations when CHARMM I used to have an average of 3-4 atoms per
group... 

-- 
Bogdan Costescu
IWR - Interdisziplinaeres Zentrum fuer Wissenschaftliches Rechnen
Universitaet Heidelberg, INF 368, D-69120 Heidelberg, GERMANY
Telephone: +49 6221 54 8869, Telefax: +49 6221 54 8868
E-mail: Bogdan.Costescu_at_IWR.Uni-Heidelberg.De