Hi Martin,
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).
Best,
Tsjerk
On 12/12/06, Martin Höfling <[EMAIL PROTECTED]> 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?
Cheers
Martin
_______________________________________________
gmx-users mailing list [email protected]
http://www.gromacs.org/mailman/listinfo/gmx-users
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
--
Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
F: +31-30-2537623
_______________________________________________
gmx-users mailing list [email protected]
http://www.gromacs.org/mailman/listinfo/gmx-users
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
