[AMBER] New In CPPTRAJ (September 2021)

From: Daniel Roe <daniel.r.roe.gmail.com>
Date: Fri, 17 Sep 2021 16:05:39 -0400

Hi All,

Here are some recent improvements/enhancements that have been made to

08-25-2021: Version 5.4.1. Add ability to RMS-fit grids onto
coordinates, i.e. instead of rms-fitting coordinates prior to 'grid',
each 'grid' can be centered/rotated on atoms specified by a mask.

09-17-2021: Version 6.0.0. Major cluster code rewrite. Can cluster on
any combination of COORDS/1D sets and restart clustering from info
files or custom cluster number vs time sets. Custom weights can be set
when multiple metrics are involved.

As always, a summary of recent changes can always be found on the
CPPTRAJ GitHub wiki: https://github.com/Amber-MD/cpptraj/wiki

Any and all feedback is welcome. In particular the cluster code
improvement was a pretty big change under the hood, so please report
any problems with this directly to me so I can fix it! Thanks,


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Received on Fri Sep 17 2021 - 13:30:02 PDT
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