[gmx-users] pair-distance distribution function

Daniela S. Mueller d.s.mueller at rug.nl
Thu Feb 2 00:53:07 CET 2006

hi jon,

g_rdf counts the radial distribution function of an index group around 
another index group.


Jon wrote:
> Hello
> Is there a program in Gromacs, or a standalone program, to calculate the 
>  pair-distance distribution function P(r), aka the vector length 
> distribution, for a protein?
> The algorithm is P(r)=Dn(r)/nDr, where Dn(r) is the number of atom pairs 
> whose separation is between r-Dr/2 and r+Dr/2, and n is the total number 
> of atoms in the system.
> I would appreciate any help.
> Cheers
> Jon


Daniela S. Mueller

Diplom biologist

-Molecular Dynamics Group, UQ -

School of Molecular and Microbial Sciences (SMMS)
Chemistry Building (#68)
University of Queensland
Qld 4072, Brisbane

Phone: +61-7-33653732
Email: d.s.mueller at uq.edu.au

Website: http://ilc00f.facbacs.uq.edu.au/SMMS/a_mark/Front.htm


- MD group, RuG -

Molecular Dynamics
Dept. of Biophysical Chemistry
University of Groningen
Nijenborgh 4
9747 AG Groningen
The Netherlands

Email: d.s.mueller at rug.nl

Website: http://www.rug.nl/gbb/md

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