[gmx-users] Distance restraints

[Rama Krishna Koppisetti]

Hi..,Mark

but it is within the same molecule , not in inter-molecules.




On Tue, May 21, 2013 at 11:36 AM, Mark Abraham <mark.j.abraham at gmail.com>wrote:

> 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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