[gmx-users] Distance restraints

[Rama Krishna Koppisetti]

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..
> >
> >
> >
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