If they're both the same number of frames, you could just average the two of
them (otherwise you'd obviously have to weight one more than the other).
If you have all of the temporary _MMPBSA_*.mdout files from each one, you
could concatenate each _MMPBSA_*.mdout file from one calculation onto the
other and rerun MMPBSA.py using the flag -rewrite-outputs to have it parse
each output file for every energy term.
If you're at all uncomfortable with the second method (or you've gotten rid
of one set of your temporary files), then use the first.
HTH,
Jason
On Mon, May 9, 2011 at 7:42 PM, Sangita Kachhap <sangita.imtech.res.in>wrote:
> Hello All
>
> I am doing MMPBSA NMODE calculation.Earlier I have mailed regarding it,
> since it
> is high memory intesive process.
> I asked whether I can divide the full trajectory of 1ns into two half or
> not,so
> that I can calulate it without termination of programm.
>
> Jason has replyed that I can break it into two and do calculation,one half
> at a
> time.
>
> First I ran nmode calculation for 200ps trajectroy then I divide it into
> two
> 100ps and did nmode calculation for these two 100ps trajectory.
>
> But I got the approx same result for 200ps and both 100ps.
>
> How here I can combine result of these two 100ps nmode result so that it
> become
> for total 200ps trajectory?
>
> Here I am attaching following output file:-
>
> 1)Output file for 200ps
> 2)for first 100ps
> 3)for second 100ps
>
>
>
> With regard
>
> Sangita Kachhap
> JRF
> BIC,IMTECH
> CHANDIGARH
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Mon May 09 2011 - 11:30:05 PDT
