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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