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?
-Hunter
-----Original Message-----
>From: Daniel Roe <daniel.r.roe.gmail.com>
>Sent: Aug 2, 2013 11:20 AM
>To: Hunter Brown <bassoongoon.earthlink.net>, AMBER Mailing List <amber.ambermd.org>
>Subject: Re: [AMBER] Using ante-mmpbsa.py to create prmtops
>
>Hi,
>
>On Fri, Aug 2, 2013 at 11:17 AM, Hunter Brown <bassoongoon.earthlink.net> wrote:
>> ifqnt=1, qm_residues=:, qm_theory=AM1, qmcharge_com=-8, qmcharge_lig=4, qmcharge_rec=-12, igb=2, saltcon=0.100
>
>I think you may want
>
>qm_residues=':*'
>
>if you mean to select all residues. ':' by itself is an invalid mask.
>
>-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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Hunter Brown
Bassoonist, Contrabassoonist, Composer, Chemical Engineering Major
University of New Mexico
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Received on Fri Aug 02 2013 - 11:00:03 PDT
