AMBER Archive (2002)

Subject: npairs

From: Prem Raj (prbj_at_rediffmail.com)
Date: Thu Sep 19 2002 - 17:22:42 CDT

  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: prem_at_hhmi.umbc.edu, prbj123_at_rediffmail.com
>
>Residence:
> 4747 Drayton Grn
> Baltimore, MD - 21227
> Ph(Res): (410)247-2413
>*************************************************************