[gmx-users] placing dihedral constraints

[Mark Abraham]

On 06/27/2011 07:31 PM, Mr Bernard Ramos wrote:
> Hi!
>
> I would like to freeze two dihedrals/torsion angles but allow the rest 
> (i.e. bonds, angles) to relax during energy minimization and MD. How 
> do I go over applying constraints? Thanks.
>

See 
http://www.gromacs.org/Documentation/Terminology/Constraints_and_Restraints 
to sort out some nomenclature. You probably want a dihedral restraint 
with a strong force constant (though other approaches are possible). See 
relevant parts of chapters 4 and 5. Work by analogy from the [dihedrals] 
and [position_restraints] sections in your existing [moleculetype].

Mark
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