On Wed, Oct 21, 2020, Seibold, Steve Allan wrote:
>
>I am attempting to install AmberTools20 and I have a couple
>of questions. When I try to install AmberTools20 using the
>"./run_cmake" I get the message "Cmake 3.8.1 or higher is required. You
>are running version 3.5.2". However, I have downloaded the
>"cmake-3.19.0-rc1-linux-x86_64.sh" and ran that for installation of
>CMake. I looked in the "run_make" script, but can't find where it list
>the directory for selecting my new CMake.
You need to have the recent version of cmake in your PATH. You may have
to temporarily update your PATH to build Amber, then revert the PATH
later on, if you wish to use cmake 3.5.2 for other uses.
>
>The other question is while I am building/installing AmberTools20,
>I have Amber18.tar.bz2 unpacked so that "only" AmberTools is
>built/installed. After that, I then untar Amber18.tar.bz2 and compile
>it? Do I just do the "./update_amber --update" and then "./configure gnu"
>to build/install Amber18 now?
I'm having trouble following your question, but I hope this helps:
1. If you haven't already done so, install AmberTools18/Amber18 in the
"usual" way. This will all be in a folder called "amber18".
2. Download and install AmberTools20. This will create folders like
"amber20_src" and "amber20" (if you follow the default naming scheme.)
Never mix anything between the amber18 and amber20 folders.
3. Go to the amber20 folder and "source amber.sh". This will set your
AMBERHOME variable to point to AmberTools20, and add $AMBERHOME/bin to
your PATH.
4. When you need to run pmemd, use the full path
".../amber18/bin/pmemd". (pmemd does not care about AMBERHOME)
In this way, you will be using AmberTools20 and pmemd from Amber18. Of
course, you could/should also consider upgrading Amber itself to version
20.
....hope this heps....dac
p.s.: it would be great for some developer to just add the above
description (perhaps edited for clarity) to the Amber web pages.
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Received on Thu Oct 22 2020 - 06:00:02 PDT
