The decomposed energies from every snapshot should be in the com.all.out,
rec.all.out, and lig.all.out files that mm_pbsa.pl creates. You should be
able to easily use grep to get the energies that you need out of these
files.
Good luck!
-Bill
2010/5/6 pxq <pangxueqintea.yahoo.com.cn>
> Hello everyone,
>
> I am calculating binding free energy by mm-gbsa with dc=1. And can I
> get the decomposed free energies (such as ELE VDW) for every snapshots by
> make same change of mm_pbsa_statistics.pm and how to do so ?
>
> Thanks every much for your kind help
>
>
>
> Xueqin
>
>
>
> =======================================================================================
> Pang Xueqin
> State Key Laboratory of Molecular Reaction Dynamics
> Dalian Institute of Chemical Physics
> Chinese Academy of Sciences.
> Tel: 0411-84379352 Fax: 0411-84675584
>
> =======================================================================================
>
> __________________________________________________
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>
>
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--
Bill Miller III
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-6715
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Received on Thu May 06 2010 - 07:30:06 PDT
