[gmx-users] Re: dihre_fc option in new 4.6.1 version

[grant]

Hi,

As explained in a previous post, the way in which you activate dihedral
restraints in your system has changed. To run with dihedral restraints, you
topology should include the following lines:

[ dihedral_restraints ]
a1 a2 a3 a4 fnID phi dphi k

The last entry is the force constant. Because the source code calls this
variable kfac, there's been some confusion in previous discussion. If you're
still confused about this, take a look for yourself: the implementation is
in src/gmxlib/bondfree.c::dihres

Best,
Grant 



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