On Sep 23, 2013, at 8:11 PM, sudipta <sudipta.mml.gmail.com> wrote:
> Version is reported as <version>.<patches applied>
>
> AmberTools version 13.18
> Amber version 12.19
>
> yes, the MMPBSA.py passes the test run. I can see all of those outputs
Now try running your calculation in serial instead of parallel. Also, don't just say "it didn't run". Give exact input and output, as per usual debugging procedure.
All the best,
Jason
>
>
> On Mon, Sep 23, 2013 at 7:56 PM, Jason Swails <jason.swails.gmail.com>wrote:
>
>> On Mon, Sep 23, 2013 at 7:36 PM, sudipta <sudipta.mml.gmail.com> wrote:
>>
>>> Do I need to download ambertools13. I have not done that. Rather, I ran
>> the
>>> commands that you mentioned in the previous mail. However, the second
>>> command line didn't work and I just use the 'make install' for that.
>>> Moreover, i used -mpi flag in the first command line to install the MPI
>>> version of that.
>>
>> Check the output of
>>
>> $AMBERHOME/update_amber --version
>>
>> What does it say?
>>
>> Do the MMPBSA.py tests pass? (Go to $AMBERHOME/AmberTools/test and run the
>> command "make test.mmpbsa").
>>
>>
>> --
>> Jason M. Swails
>> BioMaPS,
>> Rutgers University
>> Postdoctoral Researcher
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
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Received on Mon Sep 23 2013 - 19:30:02 PDT
