[gmx-users] g_clustsize

pratibha kapoor kapoorpratibha7 at gmail.com
Mon May 25 16:13:35 CEST 2015

Thanks Mark for your reply.
I would like to extract chain ids of all the members of the maximum
populated cluster at each point of time. Thus, I have created a script that
would run g_clustsize at each time frame which is giving me error:
Fatal error:
Lo: 0.000000, Mid: 16.000000, Hi: 16.000000
This is understandable since there is only one cluster of constant size at
any particular time.
Due to this error, maxclust.ndx file is not created (through which I can
work backwards and extract chain ids).
Can you guide me in proceeding further?

On Tue, May 19, 2015 at 9:37 PM, pratibha kapoor <kapoorpratibha7 at gmail.com>

> Hi,
> I have used g_clustsize to count the number of molecules (they differ by
> chain id) in the maximum populated cluster. Is it also possible to label
> these molecules? i.e. to print chain ids of these molecules with time in
> separate file?
> Thanks in advance

More information about the gromacs.org_gmx-users mailing list