[gmx-users] placing dihedral constraints
Justin A. Lemkul
jalemkul at vt.edu
Wed Jul 6 19:32:40 CEST 2011
Mr Bernard Ramos wrote:
> Hi Mark and everyone!
> This has been a previous topic though and thanks Mark for the reply.
> What I need to do is to calculate the potential energy (energy
> minimzation) of a molecule at every fixed pairs of dihedrals (phi, psi).
> I did the suggestions on
> _http://www.gromacs.org/Documentation/How-tos/Dihedral_Restraints_. In
> fact what follows is the entry I placed in my topol.top
> [ dihedral_restraints ]
> ; ai aj ak al type label phi dphi kfac power
> 5 1 40 38 1 1 30 0 1 2
> 12 40 38 34 1 1 10 0 1 2
> I also added the following in my mdp file
> dihre = yes
> dihre_fc = 10000
> I removed disre_tau and nstdihreout as they are no longer needed in the
> recent gromacs versions. Unfortunately, after checking the dihedral
> angles, they appear to be far from the set value of (phi=30, psi=10). I
> understand that we are restraining the angles and not
> constraining/fixing them. Is there a way we can have the resulting phi
> and psi as close to the required values? I get values 15 degrees away
Increase kfac or dihre_fc. Probably the initial geometry doesn't like the
restraint being placed there so you may have to increase the energy penalty for
deviating from the restrained value.
> from the original settings. Your help is greatly appreciated.
> One more question. This restraining will not affect the final potential
> energy right?
Certainly it will. You'd be preventing (or at the very least, disfavoring) EM
from adjusting surrounding coordinates. Such a procedure may have a positive or
negative outcome on the final energy.
> --- On *Mon, 6/27/11, Mark Abraham /<Mark.Abraham at anu.edu.au>/* wrote:
> From: Mark Abraham <Mark.Abraham at anu.edu.au>
> Subject: Re: [gmx-users] placing dihedral constraints
> To: "Discussion list for GROMACS users" <gmx-users at gromacs.org>
> Date: Monday, June 27, 2011, 5:38 PM
> On 06/27/2011 07:31 PM, Mr Bernard Ramos wrote:
>> 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.
> 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].
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Justin A. Lemkul
ICTAS Doctoral Scholar
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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