[gmx-users] periodic molecule

Pierre-André Cazade pierre.cazade at ul.ie
Mon Nov 9 09:41:51 CET 2015

Dear GMX users,

I am currently simulating a system involving an infinite slab of 
cellulose. To model it properly, I need each cellulose chain to be a 
periodic molecule. I assume the keyword "periodic-molecule" is there to 
provide such a feature. However, it is not clear from the manual how one 
can build a periodic molecule. Does it require a particular residue 
definition in the ff files or in the topology ones? What are the options 
one must use with pdb2gmx and with grompp?

Thank you in advance for your help.

Best regards,
Pierre Cazade

More information about the gromacs.org_gmx-users mailing list