Hi Francisco,
You could define new "species" for the atoms you are interested in, and then
put in the MM.Potentials block the right information for those species.
A simple example. Say that you want to constrain harmonically one of the H
atoms and the O atom in a water molecule. Then:
Dear Prof. Garcia
Many thanks for your response.
I looked up the MM.Potentials block but I couldn't figure out how to apply
the harmonic potential to selected atoms.
Any assistance would be appreciated.
Thanks!
Francisco
On Mon, Nov 13, 2023 at 1:51 AM Alberto Garcia wrote:
> Hi Francisco,
Hi Francisco,
You could indeed modify the constr.f file to include what you need, but first
check the section of the manual entitled "Auxiliary Force Field". In there you
can find a discussion of the MM.Potentials block, in which you can define the
parameters of, among others, a harmonic
Dear Users,
The constraint subroutine takes the form: subroutine constr( cell, na, isa,
amass, xa, stress, fa, ntcon ). It doesn't contain information about
energy.
Now I am using a harmonic potential with a stiff spring to constrain a pair
of atoms separated by a distance of r0. I should be
