Hi,
On Fri, Aug 2, 2013 at 11:39 AM, Hunter Brown <bassoongoon.earthlink.net> wrote:
> Thanks for showing me that mask. I am still getting the error:
>
> SelectionError: Invalid selection! Integers expected.
> Exiting. All files have been retained.
>
> Is this a problem with my script (selecting residues?) or something more concerning?
I assumed that qm_residues would accept a mask expression, but looking
at the manual that may not be the case:
"qm_residues Comma- or semicolon-delimited list of complex residues to
treat with quantum mechanics..."
mmpbsa gurus may want to correct me here, but maybe you could try
qm_residues='N-M'
or
qm_residues='N,M,O'
where {N M O} are residue numbers.
-Dan
--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-9119 (Fax)
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Received on Fri Aug 02 2013 - 11:30:03 PDT
