Re: CCL:how to deal with box in CHARMM?

From: Rick Venable <rvenable |-at-| pollux.cber.nih.gov>
Subject: Re: CCL:how to deal with box in CHARMM?
Date: Thu, 17 Apr 2003 11:11:21 -0400

On Thu, 17 Apr 2003, Jinzhi Tan wrote:
 >  Dear Sir:
 > I generate a large box containing 15000 waters. When I try to put the
 > protein into the box, it always occur "string too small" error
 and
 > stop. Maybe the number of water are too many. I don't know how to
 > split the box into several segments? or split the box into small box?
 > Thank you very much!
 At present, a CHARMM segment cannot contain more than 9999 residues; you
 *must* split your water into at least 2 segments.  You will also
 probably need to use a CHARMM version compiled with LARGE or XXLARGE
 size specification for a system with this many atoms.
 Note that a fairly new developmental version of CHARMM undergoing
 preliminary tests now allows for (10**8 - 1) residues per segment.
 =+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=
 Rick Venable           29/500
 FDA/CBER/OVRR Biophysics Lab
 1401 Rockville Pike    HFM-419
 Rockville, MD  20852-1448  U.S.A.
 (301) 496-1905   Rick_Venable |-at-| nih.gov
 ALT email:  rvenable |-at-| speakeasy.org
 -------------------------------------
 "Don't blame me, I voted for Kang."
                          Homer
 =+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=