[gmx-users] PBC screw
ostueker at gmail.com
Thu Dec 3 22:19:37 CET 2009
please someone correct me if I'm wrong,
but the equivalent of Gromacs 3.3.x :
pbc = full
pbc = xyz
periodic_molecules = yes
since Gromacs 4.0.
On Thu, Dec 3, 2009 at 08:22, Eudes Fileti <fileti at ufabc.edu.br> wrote:
> grompp 4.0.5 gave me the following error message.
> ERROR: invalid enum 'full' for variable pbc, using 'xyz'
> Next time use one of: 'xyz' 'no' 'xy' 'screw'
> Could someone tell me what does the "screw" option?
> I cant find it into paper and online manual, as well as at the gmx-list.
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