On Wed, 2005-11-30 at 13:15 -0500, Lihong Song wrote:
> Dear Amber user,
> I want to plot the "Ggas+Gsol" as a function of time after MM-PBSA
> calculation. Does anyone know how to extract the total energy of each
> snapshot from the MM-PBSA output?
> I appreciate your help.
>
> LSOng
>
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--
Nelson Fonseca <nfonseca.dq.ua.pt>
Hi!
Its simple. You can write a Perl, Python or Awk script using regular
expressions and have the values of interest from mm-pbsa output files
extracted in such a way you can plot them against the simulation time.
Take a look on the "re" module of Python.
Good Luck!
Nelson Fonseca
Molecular Modeling Lab.
Department of Chemistry
University of Aveiro
PORTUGAL
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Received on Wed Nov 30 2005 - 21:53:01 PST
