Hi:
I am working on a peptide structure determination by
NMR. The peptide is an amide at the C-terminal. I
patch "last ctn head - * end" in both toph19.pep file
and generate.inp file for the CHAIN statement. I get
the .psf and several pdb files, but when it generates
dgsa.pdb, the program execution was terminated for
the following reason(s):
{*Abort condition.*}
X-PLOR>
EVALUATE: symbol $CRITICAL set to 134.699
(real)
X-PLOR> if ($critical > 100. ) then
NEXTCD: condition evaluated as true
X-PLOR> display ****&&&& rerun job with
smaller timestep (i.e., 0.003)
****&&&& rerun job with smaller timestep (i.e.,
0.003)
X-PLOR> stop
CSTACK: size= 40000 used= 131 current=0
Would somebody like to help me to find out what
is the problem and how to deal with it?
Thanks !
Dongling Li
Peking University
China
E-mail: dongling2 at yahoo.com
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