Hi All,
Here are some recent improvements/enhancements that have been made to
GitHub CPPTRAJ:
04-04-2021: Version 5.2.0. Add particle mesh Ewald option to GIST to
speed up the non-bonded energy calculation. This greatly speeds up the
nonbonded energy calculation in GIST, particularly for larger grids.
05-12-2021: Version 5.3.3. Add the 'multipucker' action for automatic
calculation of multiple puckers.
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.
-Dan
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Received on Thu May 13 2021 - 12:00:02 PDT
