I need your help about a problem I encountered trying to set up a big
water box under xplor : it was a 12657 TIP3 water box, and it seems to
be a too high number for xplor : I had the error message :
%COPYST-ERR: ST2MAX too small. Check input file.
Offending string:"10000"
with length= 5
Max allowed length of string= 4
%COPYST-ERR: ST2MAX too small. Check input file.
Offending string:"10001"
with length= 5
Max allowed length of string= 4
%SEGMNT-ERR: attempt to enter duplicate residue WAT TIP3
%COPYST-ERR: ST2MAX too small. Check input file.
Offending string:"10002"
etc ....
I suppose there is a variable called ST2MAX which can't exceed 9999 ; is
it the point ? What can I do ? I have a big molecule to solvate (~ 450
residues), so I need a big box to put it in.
I'm using xplor-nih-2.0.6 on a RedHat Linux system. I've chosen
xplor-nih because I could not compile xplor 3.851 (I don't know why,
there was a problem with the fortran compiler).
Can you help me ?
Thank you.
Magali Cottevieille,
DSV/DBJC/SBE, bat 532,
CEA Saclay,
91191 Gif-Sur-Yvette
France.
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