Just a quick follow-up: I just found and fixed an issue with
clustering when using a previously generated pairwise distance matrix.
Details here: https://github.com/Amber-MD/cpptraj/pull/934
If you're clustering with cpptraj it's probably worth it to update.
-Dan
On Tue, Jan 18, 2022 at 8:21 PM Daniel Roe <daniel.r.roe.gmail.com> wrote:
>
> Hi all,
>
> Just FYI I’ve just fixed a performance issue in some of the post-clustering steps in cpptraj (summary, best representative frames calc, silhouette etc) that in particular would impact clustering runs on high #s of frames (e.g. 100,000 frames with sieving). The fixes are in version 6.2.0 (GitHub). See
> https://github.com/Amber-MD/cpptraj/pull/932 for more details.
>
> -Dan
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Received on Fri Jan 21 2022 - 16:00:04 PST
