[gmx-users] g_clustsize

[Mark Abraham]

Hi,

If the cluster size is constant, what is there to analyze?

Mark

On Mon, May 25, 2015 at 4:13 PM pratibha kapoor <kapoorpratibha7 at gmail.com>
wrote:

> 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>
> wrote:
>
> > 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
> >
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