[gmx-users] Tools for axial symmetry
fileti at ufabc.edu.br
Mon Nov 12 13:59:54 CET 2007
I have made simulation of infinite nanotubes in solvent environment.
However I can not use the usual tools of the GROMACS to analyze my
(as g_rdf, trajorder, etc) due to axial symmetry (cylindrical).
Problem that I need to solve are the calculation of rdf
(taking as reference the axis of the nanotube, not the COM)
and also the analysis of the number of molecules into the first solvation
Have anybody some suggestion of standalone program or GROMACS tools for help
Eudes Eterno Fileti
Centro de Ciência Naturais e Humanas
Universidade Federal do ABC
Rua Catequese, 242 - 3º Andar
09090-400 Santo André - SP Brasil
Tel: +55 11 4437-1600 ramal 408
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