VMD-L Mailing List

From: Chitrak Gupta (chgupta_at_mix.wvu.edu)
Date: Fri Jul 01 2016 - 13:40:54 CDT

Hi Sourav,

I use LOOS for performing k-means clustering of MD simulation trajectories.
In fact, LOOS has a lot of other really nice tools too, feel free to check
it out.

http://loos.sourceforge.net/

It is maintained by the group of Alan Grossfield at University of
Rochester. You will find the building/installation instructions in the
above link. Feel free to let me know if you have further questions, I have
been using it for quite some time now.

Regards,
Chitrak.

On Thu, Jun 30, 2016 at 8:54 AM, Sourav Ray <souravray90_at_gmail.com> wrote:

> Hello
>
> Can someone send me a link or some info for implementing k-means
> clustering on multiple frames with a PDB trajectory file as input? Would
> prefer implementation in C or C++ but other also welcome.
>
> Regards
> Sourav
>