[gmx-users] Non periodic boundary conditions

David van der Spoel spoel at xray.bmc.uu.se
Wed Dec 5 17:29:17 CET 2001

On Wed, 5 Dec 2001, Mehmet Suezen wrote:

>Dear Gromacs users/developers,
>I`d like to simulated a system without periodic boundary conditions(PBC)
>so called free clusters.
>Does any body know whether gromacs can simulate non-PBC? If it can do
>so, How would be the parallel performance
>differs, in account of both coulombic and non-bonded interactions?

performance you can test, but it should scale very good. Ideally you want
to use this without cut-off (set them all to 0). You can also set the
neighboursearching to zero, and it will just make a list with all-pairs

Groeten, David.
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel

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