[gmx-users] Distance restraint energy terms

Justin A. Lemkul jalemkul at vt.edu
Sat Feb 6 13:40:12 CET 2010

nikhil damle wrote:
> Hi,
> I have applied distance restraints on my system during MD simulation 
> through following options:
> "disre = simple" and disre_fc = 2000 in .mdp file.
> Now i wish to see the energy term corresponding to these restraints in 
> principle to be written in .edr file. But g_energy programme does not 
> list any term corresponding to these restraints.

Then you haven't applied any distance restraints.

> I have following 2 questions:
> 1. How one should ensure that the restraints are applied correctly ?
> 2. How should I check the corresponding energy ?

Setting distance restraints isn't as simple as setting some .mdp options, you 
have to have a [distance_restraints] section in the topology that describes 
exactly what those restraints are.  This is all in the manual, and has been 
discussed a number of times on the list, so there should also be some pointers 
in the archives.

If it works, you should see the corresponding energy term.


> Plz help ASAP
> Regards,
> Nikhil
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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