You need to explicitly specify the residue numbers for the qm_residues variable. MMPBSA.py will not recognize an asterisk for all residues.
-Bill
On Aug 9, 2013, at 12:29 PM, Hunter Brown <bassoongoon.earthlink.net> wrote:
> I have created my prmtops using ante-MMPBSA.py.
>
> When I try to run MMPBSA.py to get deltaG information associated with bonding, I get the following:
>
> SelectionError: Invalid selection! Integers expected.
> Exiting. All files have been retained.
>
>
> Here is my input file:
>
> Input file for running PB and GB
> &general
> startframe=0, endframe=50, verbose=1, interval=5,entropy=1,
> /
> &gb
> ifqnt=1, qm_residues=:*, qm_theory=AM1, qmcharge_com=-8, qmcharge_lig=4, qmcharge_rec=-12, igb=2, saltcon=0.100
> /
> &pb
> istrng=0.100,
> /
> END
>
>
> Is the problem with the salt concentration or ionic strength flags? Because I would think that those should be able to have non integer values.
>
>
>
> Thanks in advance!
>
> -Hunter
>
> Hunter Brown
> Bassoonist, Contrabassoonist, Composer, Chemical Engineering Major
> University of New Mexico
>
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Received on Fri Aug 09 2013 - 12:00:03 PDT
