[gmx-users] Position restraints missing from topol.top

[Tsjerk Wassenaar]

Hi David,

The #include directives for position restraints are at the end of the
moleculetype defenition (itp).

Cheers,

Tsjerk
On Jan 19, 2016 12:03, "David Swainsbury" <d.swainsbury at sheffield.ac.uk>
wrote:

> I am setting up a simulation of a protein using the OPLS force field
>
> After pdb2gmx it appears there are no entries for chain position restraints
> in my topol.top but the posre_chain_x.itp files have all been created
> correctly.
>
> I am assuming that these lines are required in topol.top for the
> equilibration steps if I want to restrain the protein.
> Is there any way to make pdb2gmx include the #ifdef POSRES lines in my
> topol.top, do I need to add them all manually?
>
> Many thanks
>
> David Swainsbury
>
> --
> Dr. David Swainsbury
> Post-Doctoral Researcher
> Hunter Lab
> University of Sheffield
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