Re: CCL:Warning Message in Charmm: STRING TOO SMALL (fwd)



Dear CCLers:
 Last October I asked the question about the warning message from the
 CHARMM. Sorry that I forgot to summarize the answers at that time.
 Recently I received several messages inquiring the answers. So I forward
 Rick Venable's answer here. Thanks for his answer.
 Regards,
 Simon WANG
 ---------- Forwarded message ----------
 Date: Mon, 2 Oct 2000 19:54:58 -0400
 From: Rick Venable <rvenable \\at// gandalf.cber.nih.gov>
 To: "Xiang(Simon) Wang" <simwang \\at// chem.ufl.edu>
 Subject: Re: CCL:Warning Message in Charmm: STRING TOO SMALL
 On Mon, 2 Oct 2000, Xiang(Simon) Wang wrote:
 > I met the following warning message when reading thousands of TIP3
 > molecules in Charmm:
 >
 > ***** LEVEL -1 WARNING FROM <ENCODI> *****
 > ***** STRING TOO SMALL
 >
 > Please help me if you know how to avoid such warning. Thanks.
 Because a 4-char string is used for the RESID (residue ID number) in
 CHARMM, you can only have 9999 water molecules within a single
 segment.  There's an easy fix-- just split your waters into more than
 one segment, each with less than 10,000 molecules.
 --
 Rick Venable                  =====\     |=|    "Eschew Obfuscation"
 FDA/CBER Biophysics Lab       |____/     |=|
 Bethesda, MD  U.S.A.          |   \    / |=|  ( Not an official statement or
 Rick_Venable \\at// nih.gov          |    \  /  |=|    position of the FDA; for
 that,
 rvenable \\at// speakeasy.org              \/   |=|    see   http://www.fda.gov  )