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

[David Swainsbury]

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