Thanks Simon,
I will try that way
Stefano
2018-06-19 4:11 GMT+02:00 Simon Kit Sang Chu :
> 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
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 寫道：
> Hello gromacs
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
