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

[David]

On Mon, 2002-06-17 at 21:51, Mehmet Suezen wrote:
> David wrote:
> > 
> > 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
> 
> Basically, if I use pbc=0, does gromacs handle rdf algorithm as in pbc?
But this is not an option for g_rdf. g_rdf computes all interactions
with PBC. If you have an isolated system, make sure that your box is
large enough, such that you have a vacuum boundary around it.


-- 
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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