[gmx-users] Distance restraints

[Mark Abraham]

Yes. Check out the manual first!

Mark


On Tue, May 21, 2013 at 5:16 PM, Rama Krishna Koppisetti <
ramkishna72 at gmail.com> wrote:

> Hi Mark,
>
> Is there anyway to define NMR distance restraints in MD simulations to do
> refinement for the complex structure.
>
>
>
>
>
> On Tue, May 21, 2013 at 10:11 AM, Mark Abraham <mark.j.abraham at gmail.com
> >wrote:
>
> > You can't - the atoms must be part of the same [moleculetype]. The good
> > news is that a [moleculetype] can have whatever you want in it, so you
> can
> > have more than one molecule. The bad news is that you'll have to be
> cunning
> > with renumbering atoms in the merged [moleculetype] and there's no tools
> > that do that. (Or maybe there's a smart-alec trick using the pull code,
> but
> > I have no idea what.)
> >
> > Mark
> >
> >
> > On Tue, May 21, 2013 at 4:20 PM, Rama <ramkishna72 at gmail.com> wrote:
> >
> > >
> > > Dear Gromacs users,
> > >
> > > How to define distance restraints between two molecules(protein and a
> > > lipid)
> > > in a topology file.
> > >
> > >
> > > Thanks..
> > >
> > >
> > >
> > > --
> > > View this message in context:
> > > http://gromacs.5086.x6.nabble.com/Distance-restraints-tp5008421.html
> > > Sent from the GROMACS Users Forum mailing list archive at Nabble.com.
> > > --
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