[gmx-users] Distance restraint energy terms

[Justin A. Lemkul]

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.

-Justin

> Plz help ASAP
> 
> Regards,
> Nikhil
> 
> 
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-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
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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