Re: [AMBER-Developers] mme and mme2 energies are different

From: InSuk Joung <i.joung.gmail.com>
Date: Sun, 15 Aug 2010 00:08:02 -0400

Please follow these below with the attached file.

$ tar xvzf test.tar.gz
$ nab -o nmode nmode.nab
$ sh test

On Sat, Aug 14, 2010 at 11:25 PM, case <case.biomaps.rutgers.edu> wrote:

> On Sat, Aug 14, 2010, InSuk Joung wrote:
>
> > I have two different energies from mme and mme2 routines of NAB.
>
> Can you provide an example, so that we can try to track this down?
>
> > It looks like mme2 takes more than 5 arguments
> > which are more than the arguments described in AmberTools manual.
>
> You are correct: I have updated the Users's manual to change the phrase
> "users will generally not call mme2() directly" to "users cannot call
> mme2() directly", and have removed the (old) entry that said there were
> 5 arguments to mme2().
>
> ...thx...dac
>
>
> _______________________________________________
> AMBER-Developers mailing list
> AMBER-Developers.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber-developers
>



-- 
Best,
InSuk Joung



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Received on Sat Aug 14 2010 - 21:30:03 PDT
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