I found success in getting it installed using conda forge independently of
my amber/ambertools installation. I am unsure why it didn't work off the
bat as parmed.py and pytraj both worked (mostly), and even pamred.py
allowed me to use esander. I think it was just a matter of the version
included in ambertools?
If there are opportunities to help clean up github documentation, maybe the
community could help more as well? That might be a good thing to push as
well.
Alas now that things are working, I have a bug to report: While I can use
esander in pytraj to do gb (igb > 0) and pme calculations, when I attempt
to do two or pb calculations (ipb > 0 or igb = 10), I get a
segmentation fault from pb_init() and the program exits. The minimum
example is computing the single point pb for any two loaded structures in
pytraj. Calculations can be set up with either mm_options (options.ipb > 0,
or igb = 10) or by setting igb in the esander method (igb = 10), which all
lead to the same result. This would be particularly useful for my new
workflows for mmxbsa calculations using the pytraj interface.
Kindly,
David
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Received on Sat Mar 19 2022 - 16:00:02 PDT
