I am confused about the ORIGIN, which we get in the DX output file after
performing the 3DRISM calculation. Is it the center of mass of the
corresponding PDB structure about which the 3DRISM analysis is going on or
something else?
Here I am pasting a few beginning lines from the DX file:-
object 1 class gridpositions counts 240 240 260
origin -18.08241552 -16.00975162 -13.00657075
delta 0.50000000 0 0
delta 0 0.50000000 0
delta 0 0 0.50000000
object 2 class gridconnections counts 240 240 260
object 3 class array type double rank 0 items 14976000
data follows
0.99991E+000 0.10001E+001 0.99991E+000
0.10001E+001 0.99991E+000 0.10000E+001
0.99992E+000 0.99997E+000 0.99992E+000
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Received on Tue Dec 28 2021 - 06:00:02 PST
