Dear All,
I have a couple of questions regarding the PBSA solver that I hope you
can help shed some light on.
When I run an MM/PBSA calculation using MMPBSA.py is there a way to
print the grid sizes in the output? The default PB calculation uses
focusing (nfocus=2), so details about both grids would be great. Also
the number of iterations used by PBSA would be helpful?
Regarding the focusing steps and the grid spacing. Is the grid spacing I
set to 0.5A (scale=2.0) the fine spacing or the coarse spacing. The
fscale documentation says that the ratio between the fine and the coarse
is 8 (default), does this mean that the coarse is 0.5 and the fine is
0.5/8 or the other way around.
And finally, what part of the calculation is the focusing done on? I
mean there is no point to running the exact same calculation twice with
both a coarse and a fine grid, so in which area is the finer grid
resolution enacted.
Kind regards,
Jesper Soerensen
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Received on Thu Oct 27 2011 - 15:30:02 PDT
