Hi David,
Greatly appreciate your recommendation. I was able to fix the problem without changing the conda environment or uninstall Anaconda, thanks to He's suggestion.
Best,
Joanna
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________________________________
From: David A Case <david.case.rutgers.edu>
Sent: Tuesday, March 21, 2023 9:21:39 PM
To: Joanna Michelle E. Chua <jmechua.pnri.dost.gov.ph>; AMBER Mailing List <amber.ambermd.org>
Subject: Re: [AMBER] Problem loading pdb4amber in Amber 20
On Fri, Mar 17, 2023, Joanna Michelle E. Chua via AMBER wrote:
>
>I already tried that option before since I already have the Anaconda
>environment, but I experienced compatibility issues between the version
>of CUDA tools (MPICH or open MP were okay) and the version of Anaconda
>that I installed, especially when I updated my CUDA to be compatible with
>Amber 2020. I just tried installing pdb4amber in both Python 3.8 (the one
>with Anaconda package) and Python 3.9 (external to the Anaconda package)
>but it's still not working. Also, wouldn't there be a conflict since Amber
>itself has an internal miniconda package?
If you have one or more other conda environments, you may need to set
special environments to run amber. If you downloaded Miniconda as a part of
the Amber install process, then this may help:
cd $AMBERHOME
source miniconda/bin/activate
...run your Amber jobs, like pdb4amber, etc.
conda deactive
...not tested but worth a try....dac
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Received on Tue Mar 21 2023 - 07:00:02 PDT
