[gmx-users] Re: Problem with dihedral restraint in gromacs 4.6

Landraille landry.charlier at univ-montp1.fr
Tue Feb 12 09:09:37 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Now this option is obsolete.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 ?

Thank you 

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