[gmx-users] analysis of different groups with g_energy

Justin A. Lemkul jalemkul at vt.edu
Mon Jun 9 16:19:09 CEST 2008

Choose appropriate energygrps in your .mdp file.


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


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