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

From: Scott Brozell <sbrozell.rci.rutgers.edu>
Date: Tue, 19 Feb 2013 23:28:06 -0500

Hi,

> >> On Thu, Feb 14, 2013 at 7:01 PM, <wmsmith.uci.edu> wrote:
> >>> Currently it is bound to solvopt=8 with bcopt=10. Unfortunately, when
> On Thu, Feb 14, 2013 <wmsmith.uci.edu> wrote:
> instead of
> "solvopt{Assign}[1-6]" ...
> and
> "bcopt{Assign}[156]" ...

One way to add solvopt=8 and bcopt=10 and no more values is

solvopt{Assign}[1-6]|8
bcopt{Assign}[156]|10

This prevents solvopt=7, bcopt=50 and bcopt=60.
| denotes alternation, see
http://dinosaur.compilertools.net/lex/index.html

scott

On Tue, Feb 19, 2013 at 05:56:52PM -0800, wmsmith.uci.edu wrote:
> 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).

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Received on Tue Feb 19 2013 - 20:30:03 PST
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