Re: [AMBER] New In CPPTRAJ (May 2021)

From: xichen li <>
Date: Fri, 14 May 2021 09:37:30 +0000

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 <>
Sent: Friday, May 14, 2021 2:50 AM
To: AMBER Mailing List <>
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:

Any and all feedback is welcome.


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