[gmx-users] Topology file

rose rahmani rose.rhmn93 at gmail.com
Fri Oct 5 09:02:52 CEST 2018


It depends on you, wheter you want to put position restriction on your
molecule you should add posre.itp to topol.top or not.
But whenever you use define=-DPOSRES in your .mdp file, GROMACS can read
posre.itp files in topol.top an apply position restriction to molecule.


On Fri, 5 Oct 2018, 02:24 Mahdi Sobati Nezhad, <mahdisobatinezhad at gmail.com>

> Hello Gromacs users.
> When I use pdb2gmx the Gromacs make pores.itp but in my topol.top there is
> no any porse.itp
> What can I do?!
> Do it's important that porse.itp should be in topol.top or its enough that
> pdb2gmx make porse.itp?!
> Thanks
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