[gmx-developers] Problem with dihedral restraint in gromacs 4.6 - developpers

Landraille landry.charlier at univ-montp1.fr
Thu Feb 14 11:37:08 CET 2013


I have begun this discussion in this forum (developpers) and I have had
several interesting replies.
Nevertheless, since the others questions were no more in direct relation
with the gromacs code, I have moved the discussion to the user list.(see
However, I have no reply for my last question. So I come back to the
developpers list.
My question is:

How can I choose the force constant for the dihedral restraint?

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 multiplied by  
kfac contained in the dihedral_restraints sections in the topology file.

Now the option dihre_fc is obsolete. The force constant is defined by kfac
gromacs4.6 ? 
If yes, kfac has now a unit. In kJ.mol-1.rad-2 ?

Thank you 

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