Re: [AMBER] Trying to Setup PMEMD Amber24

From: David A Case via AMBER <amber.ambermd.org>
Date: Sat, 15 Nov 2025 08:14:37 -0700

On Sat, Nov 15, 2025, Eng, Kevin Neil wrote:

>My apologies, I thought I mentioned that later in that email. We have
>sourced it and echo $PMEMDHOME does say /opt/pmemd24. However, the error of
>"PMEMDHOME is not defined" is still present. Attached is an image of the
>bashrc.

I missed this before: it's the "sudo" part of your test command. When you
use sudo, you get a different (root) environment that won't inherit all your
variables.

Generally, one should not use sudo except for actions that are clearly
related to system maintenance. Consider moving your Amber24 environment to
a location that does not require its use.

....dac


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Received on Sat Nov 15 2025 - 07:30:04 PST
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