[gmx-users] g_rdf -[no]com
gmx3 at hotmail.com
Fri Jan 11 16:32:07 CET 2008
> Date: Fri, 11 Jan 2008 15:58:23 +0100
> From: darth.vasya at gmail.com
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] g_rdf -[no]com
> Oh yes, the -rdf option! And the run input file! That makes me feel kinda stupid... Thank you very much & sorry for the dumb questions.
> But still, having read the help again, I don't quite get the logic behind g_rdf -com -rdf atom -n -s giving me an all-zero output for the RDF between the COM of the molecule and water oxygen (which is I suppose what I request it to produce). However, using -rdf mol_com seems to work fine.
The output should be the same, but there is a bug in g_rdf -com.
I have fixed it for the next release.
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