[gmx-users] constraints and pbc=full

[Malin Bergenstrahle]

Hi,

I am trying to simulate a system of infinite cellulose chains by using 
pbc=full.

As far as I have understood from the list this option cannot be used 
together with any bond constraints. Is this correct? It is possible to 
run simulation with the constraints, but I guess something becomes false.

This seems to be a problem for me, because I have a couple of hydrogens 
that seem to get unreasonable high energy and start rotating; i.e. I 
would like to use constraints=hbonds.

If anyone has any suggestion about what I could do instead of 
constraining the h-bonds, or any idea about what could possibly be wrong 
I would be mostly grateful.

/Malin