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
>
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--
Best,
InSuk Joung
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Received on Mon May 17 2010 - 12:00:08 PDT
