[gmx-users] rdf / sdf around a specific point
tsjerkw at gmail.com
Wed Dec 13 10:00:19 CET 2006
I'd say it would be easiest to modify the code of g_rdf/g_sdf to allow
the determination to be done around a given point. I don't know
whether you have any programming experience. It shouldn't be very
difficult to do. Maybe, if I have some spare time, I could do it, but
it won't have my priority (unless you can convince me otherwise).
On 12/12/06, Martin Höfling <martin.hoefling at gmx.de> wrote:
> Hi all,
> if i didn't overlooked sth, g_rdf and g_sdf are calculating the function
> around an atom or a set/com of a set of atoms. Is there an easy way to
> calculate the functions around a specific coordinate?
> I am thinking of adding an atom at the specific point to the trajectory but
> this would need a recreation of the trajectory and the topology. Is there an
> easier way?
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Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
3584 CH Utrecht
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