[AMBER] MMPBSA.py keep_files

From: Jesper Sørensen <lists.jsx.dk>
Date: Thu, 24 Feb 2011 12:03:04 +0100



I want to make sure that I get all the output files from sander created for
each frame.

I love that MMPBSA.py will summarize the results for me, but for this system
I need to make sure how many frames I can include, while also making sure
that the frames are not correlated.


Is it sufficient to run it with “keep_file=2” set in the input file? Will I
get the output that I need then?


I have found older papers that say to use frames every 20fs to 200fs, but
that this is system specific.

Is there a clever way to test this aside from block analysis?


Best regards,


AMBER mailing list
Received on Thu Feb 24 2011 - 03:30:04 PST
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