Subject: ERROR Message in Charmm

From: "Xiang(Simon) Wang" <[email-masked]>
Date: Wed, 27 Sep 2000 18:10:52 -0400 (EDT)

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

---

From: Fred Salsbury <[email-masked]>
Date: Wed, 27 Sep 2000 16:06:19 -0700 (PDT)

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
[email-masked]

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

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