[gmx-users] one question about g_rdf under version 3.3.3

qiaobf qiaobf at gmail.com
Tue Oct 7 05:22:41 CEST 2008

Hi, all,

I have one question about g_rdf under version 3.3.3: g_rdf has two options:-com and -rdf. According to "g_rdf -h", -com calculates the center of mass of the first group, -rdf calculate the rdf type: atom, molecule-COM/COG, residue-COM/COG. My question is -rdf calculates the atom/com/cog of the first(reference) group? OR the second group?  

1. if -rdf calculates the fist group, -com should not be used with atom/mol_cog/res_cog. However, a test combing -com and "-rdf atom" gives a rdf curve!
2. if -rdf calculate the second group,  "g_rdf -h" is kind of unclear, I think!

Any suggestion is welcome!

Baofu Qiao
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