Re: [AMBER] QMMM and Thermodynamic integration

From: InSuk Joung <i.joung.gmail.com>
Date: Mon, 17 May 2010 14:50:20 -0400

I attach a test case that you can reproduce the result.

Please try

$ tleap -f leap.in
$ mpirun -np 2 sander.MPI -ng 2 min.group
$ mpirun -np 2 sander.MPI -ng 2 eq.group

By the way, I have the same problem with TIP3P water so it is even not
necessary to load SPC/E library.

On Mon, May 17, 2010 at 2:39 PM, Bill Ross <ross.cgl.ucsf.edu> wrote:

> > I ran MD for relaxation without TI and QMMM.
> > After that, I did the same simulation. But, I had exactly the same
> issue.
>
> So suspicion switches to your setup files. If you can send the prepin
> and any frcmod for your ion/water complex to the list, we might be able
> to spot something.
>
> Bill
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
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>



-- 
Best,
InSuk Joung



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Received on Mon May 17 2010 - 12:00:08 PDT
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