Re: [AMBER-Developers] Testing Periodic ICCG pbsa solver under MMPBSA

From: <wmsmith.uci.edu>
Date: Tue, 19 Feb 2013 17:56:52 -0800

 It looks like using,

   bcopt{Assign}[156][0]

 Still gives an error message.

 Apparently, it is only complaining about solvopt now.
Again, I have

   solvopt{Assign}[1-8]

set in the mm_options file, and

   solvopt = 8

set in the pb.mdin file.
Is there another file that needs to get modified?

-Wes

> On Tue, Feb 19, 2013 at 7:38 PM, <wmsmith.uci.edu> wrote:
>
>> Thanks for all the help so far.
>> I tried changing the line for solvopt and bcopt under mm_option.
>>
>> they now read
>> "solvopt{Assign}[1-8]" ...
>> and
>> "bcopt{Assign}[0156]" ...
>>
>
> This won't work. This will only match 0, 1, 5, and 6. If you want to
> match 10, you should make it:
>
> bcopt{Assign}[156][0]?
>
> I think this will work, since I'm assuming flex syntax is similar to
> regular expressions. Note this will also match 50 and 60, so it would be
> good to add a check for bad variables, probably (unless of course this is
> already checked inside the PBSA code).
>
> HTH,
> Jason
>
> --
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Candidate
> 352-392-4032
> _______________________________________________
> AMBER-Developers mailing list
> AMBER-Developers.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber-developers
>
>



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Received on Tue Feb 19 2013 - 18:00:02 PST
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