Hi All,
Here are some recent improvements/enhancements that have been made to
GitHub CPPTRAJ:
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,
-Dan
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Received on Fri Sep 17 2021 - 13:30:02 PDT
