Just a followup: restarting the simulation seems to solve the
problem. Still...
--Randy
From prbj_at_rediffmail.com 19 Sep 2002 22:22:42 -0000
Message-id: <20020919222242.11641.qmail.webmail10.rediffmail.com>
Date: 19 Sep 2002 22:22:42 -0000
From: Prem Raj <prbj_at_rediffmail.com>
To: AMBER list <amber.heimdal.compchem.ucsf.edu>
Subject: npairs
In-Reply-to: <BLOWUP after 100 ns???>
Dear Amber users,
I started a dynamics simulation on a protein molecule
with
explicit water using Amber 6 ( sander_classic). The system has a
total of 34800 atoms. when I initate the minimisation I get the
below error.
Solute/solvent pointers:
IPTSOL= 157 NATRCM= 2450
IPTRES= 0 IPTATM= 0
NSPSOL= 2 NSPSTR= 2450
NSOLUT=31091 NATOM =31091
| Running shared memory version on 8 processors
Npairs = 570977 Exceeds Max= 562500
how can get over this and proceed.
>************************************************************
> Prem Raj B. Joseph
> Dept. of Chemistry and Biochemistry
> Howard Hughes Medical Institute
> University of Maryland Baltimore County
> 1000 Hilltop Circle, Baltimore, MD 21250
> Ph: (410)455-2718
> email: prbj123_at_rediffmail.com
>
>Residence:
> 4747 Drayton Grn
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Received on Thu Sep 19 2002 - 14:39:48 PDT
