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
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Thu May 20 2004 - 21:53:00 PDT
