AMBER Archive (2004)

Subject: AMBER: pbsa calculation on part of the molecule

From: S. Frank Yan (SYan_at_gnf.org)
Date: Thu May 20 2004 - 15:25:46 CDT

Hi,

I was wondering if there's a way to carry out the PBSA calculation on
part of the molecule, like within 20 angstrom of the active site. This
most likely results from belly simulation of a partially solvated
system. I tried to set the group in pbsa input, but the error message
is:

....
GRP 1 RES 190 TO 206
      Number of atoms in this group = 2696
    ----- END OF GROUP READ -----
 When igb>0, the moving part must be at the
    start of the molecule. This does not seem
    to be the case here.
 natbel,i,igroup(i) = 2696 2757
                    1

Thanks a lot,
Frank

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