[gmx-users] periodic molecule
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.
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