[gmx-users] distance constrain
Luciane V. Mello
mello at cenargen.embrapa.br
Wed Dec 15 17:48:25 CET 2004
Thanks for the pointer, but actually I want a simple harmonic potential
rather than the more NOE-orientated distance restraints.
>From page 91 of the manual 3.1, it looks as if I need a bond type 6
definition. How can I add one to my topol.top file? Where to define
the parameters rij and kij (Fig 4.5)?
Thanks in advance
> Hi Luciane,
> this is an easy thing to do. You need a section [ distance_restraints ]
> in you topology
> or itp file. The format is described in chapter 4.2 of the manual (for
> gromacs 3.1).
> Note that you cannot define distance restraints between atoms in
> different molecules, so
> if you want to do something like this, you need to define the two
> molecules within one
> molecule section.
> Luciane V. Mello wrote:
> >Dear all,
> >How would you constrain the distance between two atoms during the
> >I've looked at genpr, but it fixes the atoms rather than restrains their
> >Thanks in advance,
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