[gmx-users] Re: Problem with dihedral restraint in gromacs 4.6
landry.charlier at univ-montp1.fr
Mon Feb 11 17:20:15 CET 2013
Last question (I hope).
How can I choose the force constant?
Indeed for the version 4.5, the force constant is defined by the
option dihre_fc in the mdp input file. After this force is multiply by
kfac contained in the dihedral_sections in the topology file
Now this option is obsolete. The force constant is defined by kfac in
gromacs4.6 ? If yes, kfac has now a unit. In kJ.mol-1.rad-2 ?
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