Hi,
It's best if you don't overwrite the cpptraj that exists inside
AmberTools since this can potentially mess up any future patching. You
can install cpptraj in a separate directory alongside AmberTools just
fine. The easiest way is to make sure you source $AMBERHOME/amber.sh
and then configure the standalone cpptraj with
./configure -amberlib <compiler>
This will try to pull libraries from AMBERHOME and should simplify
installation. There will be another file you can source after amber.sh
($CPPTRAJHOME/cpptraj.sh) that will set up your PATH for you. Hope
this helps,
-Dan
On Fri, May 14, 2021 at 5:38 AM xichen li <li_xi_chen.hotmail.com> wrote:
>
> 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 - 11:30:02 PDT
