It should be
$ mpirun -np 2 sander.MPI -ng 2 -groupfile min.group
$ mpirun -np 2 sander.MPI -ng 2 -groupfile eq.group
It was a typo ... sorry.
On Mon, May 17, 2010 at 2:50 PM, InSuk Joung <i.joung.gmail.com> wrote:
> 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
>> http://lists.ambermd.org/mailman/listinfo/amber
>>
>
>
>
> --
> Best,
> InSuk Joung
>
--
Best,
InSuk Joung
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon May 17 2010 - 12:00:10 PDT
