From: Chitrak Gupta (
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.

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.


On Thu, Jun 30, 2016 at 8:54 AM, Sourav Ray <> 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