[gmx-users] Use of Restraint itps
pbuscemi at q.com
Wed May 22 19:11:56 CEST 2019
Actually, that is what I use. So the questions still remain.
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On May 22 2019, at 12:08 pm, Bratin Kumar Das <177cy500.bratin at nitk.edu.in> wrote:
> You can use gmx genrestr tool to create restrain .itp file for any set
> of atoms
> On Wed 22 May, 2019, 8:12 PM p buscemi, <pbuscemi at q.com> wrote:
> > Dear Users,
> > In using restrain files, I place the restraint itp in a separated
> > directory in which there may be other restraint files.
> > I notice that within the restraint itp there is no specific reference to
> > the molecule used to create the itp. I've run into an instance in which
> > other than the intended itp was targeted by the molecule specified in the
> > grompp statement.
> > Is this as expected. ? Is there a mechanism to make the restraint itp
> > specific for the called-out molecule ?
> > Or - not completely out of the question - am I missing something ?
> > thanks
> > Paul
> > --
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