Thanks Bill, I tried changing from :* to :1-385, however I get the same error. Any ideas?
Also, thanks for your response and congrats on the Ph.D!
-Hunter
-----Original Message-----
>From: Bill Miller III <brmilleriii.gmail.com>
>Sent: Aug 9, 2013 12:56 PM
>To: Hunter Brown <bassoongoon.earthlink.net>, AMBER Mailing List <amber.ambermd.org>
>Subject: Re: [AMBER] MMPBSA selection error
>
>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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>
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Hunter Brown
Bassoonist, Contrabassoonist, Composer, Chemical Engineering Major
University of New Mexico
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Received on Fri Aug 09 2013 - 13:00:02 PDT
