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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========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
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