On Fri, Mar 18, 2022 at 8:08 AM David Poole <thepoole.ucdavis.edu> wrote:
> Hello everybody,
>
> I was wondering about the status of pysander. I was working on making some
> nice automation with pytraj, but when it got to running esander, it
> complained I needed to import the sander module. Lo, when I tried this it
> failed. I checked the pytraj documentation but following the advice there
> to install by conda--the module simply wasn't found. I checked the pysander
> documentation (https://github.com/Amber-MD/pysander) but this leads to a
> 404.
>
>
> So is pysander available? If so, please let me know how to load its module
> and maybe we can update the documentation for this...somewhere?
>
Hi David P.,
Just like Dave said, if you installed AmberTools, you should have pysander
(and in python code, you can 'import sander').
>
> Also, for pytraj folks, is there documentation for using lie in pytraj? it
> currently just says LIE which isn't very helpful unless you have some
> strong and serious doubts about the method.
For pytraj, there is no document except the help message.
For detail document, you need to look at cpptraj manual:
https://amberhub.chpc.utah.edu/lie/
Hai
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Received on Fri Mar 18 2022 - 07:00:03 PDT
