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

From: Jason Swails <jason.swails.gmail.com>
Date: Tue, 19 Feb 2013 19:57:48 -0500

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
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Received on Tue Feb 19 2013 - 17:00:04 PST
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