[gmx-users] dihre_fc option in new 4.6.1 version

[Esteban Vohringer-Martinez]

Dear users,

I want to apply dihedral restraint and got everything set up in the topology but I do not know the way to define the restraining force constant.

In the older grimaces versions one had the dihre_fc option but this is not present in the 4.6 version.

I read a post on the user list about a change in the dihedral restrain part of the code to equal it to the free energy code by Michael Skirts but nothing about the way to define the force constant. Also the manual does not have this information.

I would appreciate any help on this.

Thanks in advance,

Esteban Vöhringer-Martinez,
Fac. Cs. Químicas, Universidad de Concepción, Chile