[gmx-users] pair correlation function pbc=0?

David spoel at xray.bmc.uu.se
Mon Jun 17 20:12:23 CEST 2002

On Mon, 2002-06-17 at 20:51, Mehmet Suezen wrote:
> Dear Gromacs Community,
> Does anybody have an idea that What is the main difference for
> the RDF algoritm  with and without pbc in gromacs/general? Normalization
What do you mean?

You need PBC to see interactions between atoms over box boundaries,
otherwise the height of the RDF peaks would be too low

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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