[gmx-users] constraints and pbc=full
leafyoung81-group at yahoo.com
Mon Sep 12 17:38:01 CEST 2005
Malin Bergenstrahle wrote:
> 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.
You may use CVS version for pbc=full with lincs. SHAKE is not
> 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.
> gmx-users mailing list
> gmx-users at gromacs.org
> Please don't post (un)subscribe requests to the list. Use the www
> interface or send it to gmx-users-request at gromacs.org.
More information about the gromacs.org_gmx-users