[gmx-users] Dihedral restraint
Pratul K. Agarwal
pagarwal at linus.ornl.gov
Fri Feb 27 22:10:01 CET 2004
Hi,
GROMACS v 3.2 does seem to have an option for dihedral
restraint. grompp is reading dihedral_restraints section
and while doing energy minimization mdrun does print
information about dihres[0] but the Dih. Rest. is
consistently 0.000. In the input I have activated
dihre = simple,
dihre_fc = 1000,
dihre_tau =0.0 and
nstdihreout =10.
Here are the lines I added to my topology file.
[ dihedral_restraints ]
; ai aj ak al type label phi dphi kfac power
17 19 26 27 1 1 170.0 20.0 1.0 2.0
What am I doing wrong? Can any developers shed some light.
Thanks,
Pratul
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