[gmx-users] constraints and pbc=full

Malin Bergenstrahle malbe at kth.se
Mon Sep 12 17:27:45 CEST 2005


I am trying to simulate a system of infinite cellulose chains by using 

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.


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