David van der Spoel
spoel at xray.bmc.uu.se
Tue Mar 2 08:27:50 CET 2010
On 2010-03-02 00.13, ROHIT MALSHE wrote:
> Hi All,
> Greetings !
> I have a question about g_cluster.
> I have a configuration of Lennard Jones particles. For each particle I
> calculate an individual bond orientational order parameter Q4. Based on
> this order parameter I want to calculate the clusters in the system.
> Meaning - particles connected to each other sharing similar values of
> Q4. How would I have to go about this problem ?
> Thanks in advane.
> - Rohit
You need to implement a criterion like this in the program, instead of
the RMSD matrix.
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
spoel at xray.bmc.uu.se http://folding.bmc.uu.se
More information about the gromacs.org_gmx-users