[gmx-users] Distance restraint energy terms

nikhil damle pdnikhil at yahoo.co.in
Sat Feb 6 07:57:58 CET 2010


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. 

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

Plz help ASAP


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