Hello,
You can find the (10, 100, 1000, etc.) lowest RMSD frames w.r.t. each of
your reference structures.
Or you can find all structures within a certain RMSD range (e.g. 1.0
Angstroms) from each of your reference structures.
-Christina
On Thu, Mar 25, 2021 at 4:18 PM Abhilash J <md.scfbio.gmail.com> wrote:
> Hi all,
>
> I want to cluster my trajectory based on predefined pdbs. I have
> specific pdbs from the same trajectory and want use them for clustering. Is
> this possible with cpptraj. How can I go about doing this.
>
> Regards
> Abhilash
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>
--
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Christina Bergonzo
Research Chemist
Biomolecular Measurement Division, MML, NIST
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Received on Fri Mar 26 2021 - 06:00:08 PDT
