Re: Getting cluster with defined criteria

From: Brian Radak (bradak_at_anl.gov)
Date: Sun Dec 04 2016 - 17:54:21 CST

Hi Peter,

Detailed analyses like this can probably be performed in either CHARMM,
AMBER's cpptraj, or perhaps some of the Python libraries like
MSMBuilder, PyEmma, or MDTraj.

Brian

On 12/04/2016 07:05 AM, Peter Mawanga wrote:
> Is there any external tool/script/software/etc. that could be used to
> perform Clustering with specific criteria such as:
>
> 1. Com cut-off
> 2. Minimum neighbours needed
> 3. RMSD deviation etc.
>
> all combined together.
>
> Also, could I perform Fuzzy-logic and other clustering with .dcd
> trajectory?
>
> Cheers
> Peter

-- 
Brian Radak
Postdoctoral Appointee
Leadership Computing Facility
Argonne National Laboratory
9700 South Cass Avenue, Bldg. 240
Argonne, IL 60439-4854
(630) 252-8643
brian.radak_at_anl.gov

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