[gmx-users] How to use g_enemat ?

[Keunwan Park]

Dear community,

I'm trying to extract an energy matrix from an energy file ( .edr)
But, the program g_enemat require -groups optioin with Generic data file
(groups.dat).
At the help page, there is an example like following:
------------
2
Protein
SOL
------------

How to define the group files of -groups option?
I want to see the energy trajectory of specific residues or atoms.

Thank you !


-- 
Keunwan Park
Protein BioInformatics Laboratory
Department of BioSystems
Korea Advanced Institute of Science and Technology
373-1, Guseong-dong, Yuseong-gu, Daejeon, 305-701,
Republic of Korea

* The truth is always simple and beautiful

Telephone : +82-42-869-5357 | Fax: +82-42-869-4310
E-mail : paintzzz at kaist.ac.kr