Hi,
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,
Jesper
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Received on Thu Feb 24 2011 - 03:30:04 PST
