AMBER: problem with solvateBox

From: <ReichertD.mir.wustl.edu>
Date: Fri, 25 Feb 2005 14:38:51 -0600

Hi,
I've seen a similar problem in the archives but no posted solutions. Using
PGI compilers (version 5.2) on a RHEL3 linux box with dual AthlonXP's
everything compiles and tests out Ok except solvateBox or solvateOct in
xleap and tleap. Using solvateBox model TIP3PBOX 8, the waters are added
but about 5 Ang from the protein. It's driving me nuts, different flags
when compiling make no difference. On a PIII box and the Intel Fortran
compiler, this works correctly using the same proteins and commands. Can
anyone suggest a starting point ? I already shelled $$ for the PGI
compilers and really don't want to pay for the Intel as well.
thanks,
-david
David Reichert, Ph.D.
Asst. Professor Radiology
Washington University School of Medicine
510 S. Kingshighway, Campus Box 8225
St Louis, MO 63110

e-mail: reichertd.wustl.edu
voice: (314) 362-8461
fax: (314) 362-9940

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Received on Fri Feb 25 2005 - 20:53:01 PST
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