From chemistry-request@server.ccl.net Wed Sep 27 19:08:22 2000 Received: from relay1.scripps.edu (relay1.scripps.edu [137.131.200.29]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id TAA03070 for ; Wed, 27 Sep 2000 19:08:22 -0400 Received: from chagall.scripps.edu (chagall.scripps.edu [137.131.252.60]) by relay1.scripps.edu (8.11.0/TSRI-4.1r) with ESMTP id e8RN6Jl25979; Wed, 27 Sep 2000 16:06:19 -0700 (PDT) Received: from localhost (salsb@localhost) by chagall.scripps.edu (8.9.2/TSRI-3.0) with SMTP id QAA1103997; Wed, 27 Sep 2000 16:06:19 -0700 (PDT) Date: Wed, 27 Sep 2000 16:06:19 -0700 (PDT) From: Fred Salsbury X-Sender: salsb@chagall To: "Xiang(Simon) Wang" cc: CHEMISTRY@ccl.net Subject: Re: CCL:ERROR Message in Charmm In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII 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@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 > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > >