[gmx-users] spatial restraints

[Stefano Guglielmo]

Thanks Simon,
I will try that way
Stefano

2018-06-19 4:11 GMT+02:00 Simon Kit Sang Chu <simoncks1994 at gmail.com>:

> Hi Stefano,
>
> You may consider "gmx make_ndx" to make an index file and append a
> restraint section (POSRES) at the end of your existing topology to call the
> indices.
>
> I think this is a minimal alteration to your topology.
>
> Regards,
> Simon
>
> 在 2018年6月19日週二 08:17，Stefano Guglielmo <stefano.guglielmo at unito.it> 寫道：
>
> > Hello gromacs users,
> >
> > I would like to know if it is possible to add spatial restraints to a
> > selected subgroup of atoms of my system (protein+membrane+ligand+water)
> > without generating a new topology: I have a top generated with parmed fed
> > with the suitable amber ff and I would like just to add the atoms that
> > should be restrained to the existing topology.
> > Thanks in advance
> > Stefano
> >
> > --
> > Stefano GUGLIELMO PhD
> > Assistant Professor of Medicinal Chemistry
> > Department of Drug Science and Technology
> > Via P. Giuria 9
> > 10125 Turin, ITALY
> > ph. +39 (0)11 6707178
> > --
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-- 
Stefano GUGLIELMO PhD
Assistant Professor of Medicinal Chemistry
Department of Drug Science and Technology
Via P. Giuria 9
10125 Turin, ITALY
ph. +39 (0)11 6707178