[gmx-users] Use of Restraint itps
Bratin Kumar Das
177cy500.bratin at nitk.edu.in
Wed May 22 19:08:47 CEST 2019
You can use gmx genrestr tool to create restrain .itp file for any set
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 ?
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