Sandeep Pal wrote:
Hello,
I am trying to use dihedral angle restraints. I have added
; Dihedral angle restraints: No, Simple or Ensemble
dihre = yes
dihre-fc = 100000
dihre-tau = 0
in my mdp file. My dihre.itp file looks like
[ dihedral_restraints ]
; ai aj ak al type label angle delta kfac pow
11 13 15 25 1 1 -65 0 1 2
13 15 25 27 1 2 -40 0 1 2
25 27 29 39 1 3 -65 0 1 2
27 29 39 41 1 4 -40 0 1 2
39 41 43 56 1 5 -65 0 1 2
,
I found out in gromacs4.0, I cannot use dihre = simple (in the mdp file).
I would like to know the right way to put dihedral constraints.
The lines posted above should work. The options for dihre are either "yes" or
"no" under 4.0.x, although this information does not appear anywhere in the
manual (online or print). I checked out an mdout.mdp file to find it.
-Justin
Please help me regarding this.
Thanks
Sandeep
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--
========================================
Justin A. Lemkul
Graduate Research Assistant
ICTAS Doctoral Scholar
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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