[gmx-users] RDF in GMX 4

Justin A. Lemkul jalemkul at vt.edu
Mon May 11 20:24:46 CEST 2009

Eudes Fileti wrote:
> Hello, everyone, in earlier versions of the Gromacs
> the option to calculate rdf between center of mass (com-com) was not 
> implemented.
> Is this option implemented in version 4.0? If no, someone would have
> suggestion to calculate the RDF com-com for liquid benzene?

 From g_rdf -h:

"The option -rdf sets the type of rdf to be computed. Default is for atoms or
particles, but one can also select center of mass or geometry of molecules or
residues. In all cases only the atoms in the index groups are taken into
account. For molecules and/or the center of mass option a run input file is
required. Other weighting than COM or COG can currently only be achieved by
providing a run input file with different masses. Option -com also works in
conjunction with -rdf."


> thanks
> _______________________________________
> Eudes Eterno Fileti
> Centro de Ciências Naturais e Humanas
> Universidade Federal do ABC — CCNH
> Av. dos Estados, 5001
> Santo André - SP - Brasil
> CEP 09210-971
> +55.11.4437-0196
> skype: eefileti
> http://fileti.ufabc.edu.br
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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