[AMBER] Improved speed of CPPTRAJ post-clustering steps for large sets

From: Daniel Roe <daniel.r.roe.gmail.com>
Date: Tue, 18 Jan 2022 20:21:12 -0500

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.

AMBER mailing list
Received on Tue Jan 18 2022 - 17:30:03 PST
Custom Search