Choose appropriate energygrps in your .mdp file.
-Justin
Peyman Yamin wrote:
Dear Gromacs users,
I'm simulating dilute solutions of different surfactants in different media.
All I want to analyse afterwards, though, is the single surfactant molecule
properties!
Is there any way to extract energy data from the original .edr file with
respect to a single group, in the same way as one can extract structures from
an .xdr with trjconvm?
Is there any way to use g_energy to different groups? as I see I can only have
some of the properties in a group-specified way - like T! I'm not asked in
which group i'm interested and neither I can specify it at command-line, that
I want, say total-energy of group G!
Thanks in advance,
Best regards
Peyman
--
========================================
Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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