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Date: Wed, 27 Sep 2000 16:06:19 -0700 (PDT)
From: Fred Salsbury <salsb {*at*} scripps.edu>
X-Sender: salsb#* at *#chagall
To: "Xiang(Simon) Wang" <simwang ^at^ chem.ufl.edu>
cc: CHEMISTRY -x- at -x- ccl.net
Subject: Re: CCL:ERROR Message in Charmm
In-Reply-To: <Pine.GSO.4.10.10009271757430.20678-100000 {*at*} chem.ufl.edu>
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short answer  ---
yes you have exceeded the capacity in your version of charmm

easy fix --

charmm can be installed in a variety of sizes, you have it either
installed at medium or small.. try large. Large defintly can handle 42000
atoms, and I think has a limit of 62000 atoms.

Fred
salsb;at;scripps.edu

On Wed, 27 Sep 2000, Xiang(Simon) Wang wrote:

> Dear CCLers:
> 
> I got the following error message when reading a protein structure
> solvated by a water droplet model:
> 
> ****  ERROR  **** A COUNTER VARIABLE HAS EXCEEDED ITS MAXIMUM ALLOWABLE
> VALUE.
> EXECUTION WILL BE TERMINATED.
> THE CURRENT COUNTER VARIABLES AND THEIR MAXIMUM ALLOWED VALUES ARE:
> 
> NSEG = 5 MAXSEG = 1000 NATOM = 42454 MAXA = 25140 NBOND = 42520 MAXB =
> 25140
> NTHETA = 25666 MAXT = 25140 NPHI = 20579 MAXP = 50280 NIMPHI = 1333 MAXIMP
> = 9200
> NNB = 0 MAXNB = 17200 NDON = 896 MAXPAD = 8160 NACC = 12322 MAXPAD = 8160
> NRES = 12062 MAXRES = 14000 NATC = 193 MAXATC = 500 NCB = 225 MAXCB = 1500
> NCT = 554 MAXCT = 15500 NCP = 662 MAXCP = 3000 NCI = 65 MAXCI = 600
> NCH = 0 MAXCH = 3200 NCN = 5565 MAXCN = 20000
> 
> I notice that the number of atoms and bonds has exceeded the maximum
> limit. Does it mean I reach the calculation capacity of Charmm?
> 
> Any advices and suggestions are highly appreciated.
> 
> Xiang WANG
> 
> 
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