Dear Dan, could you suggest how to update the one shipped with AmberTools to the latest version ? Should I download the zipped GitHub repo and extract the src subdirectory over the corresponding one in AmberTools and re-cmake ?
Best regards,
Xichen Li
-----Original Message-----
From: Daniel Roe <daniel.r.roe.gmail.com>
Sent: Friday, May 14, 2021 2:50 AM
To: AMBER Mailing List <amber.ambermd.org>
Subject: [AMBER] New In CPPTRAJ (May 2021)
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 Fri May 14 2021 - 03:00:02 PDT
