[gmx-users] dihedral restraints -- works, but restraint energy 0.000
David Mobley
dmobley at gmail.com
Wed Jun 1 02:28:44 CEST 2005
I'm still trying to implement dihedral restraints. My problem is
essentially the same as the one described in this previous message
(http://www.gromacs.org/pipermail/gmx-users/2004-February/009536.html).
I put dihedral restraints in my topology file, for example, like:
[ dihedral_restraints ]
; ai aj ak al type label phi dphi kfac power
17 19 26 27 1 0 80.0 0.0 1.0 2.0
and add:
dihre = simple,
dihre_fc = 1000,
dihre_tau =0.0 and
nstdihreout =10.
for example, to my mdp file. grompp works fine and mdrun prints out
information about the restraints -- but the dihedral restraint energy
is always zero in the output.
Any suggestions?
I am using the CVS version from Nov. 04 because I need to do free
energy calculations while having dihedral restraints turned on. The
version I am using is mentioned here:
http://www.gromacs.org/pipermail/gmx-developers/2005-February/001022.html.
Thanks,
David
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