[gmx-users] Dihedral restraint

Pratul K. Agarwal pagarwal at linus.ornl.gov
Fri Feb 27 22:10:01 CET 2004


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.



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