Hello,
I am trying to grid the solute molecules using grid command in CPPTRAJ. The
pseudo PDB generated by grid command looks like the one below,
ATOM 1 XX GRID 1 4.750 -6.250 -28.750 0.17 0.00
ATOM 2 XX GRID 2 5.250 -6.250 -28.750 0.16 0.00
ATOM 3 XX GRID 3 4.750 -5.750 -28.750 0.15 0.00
ATOM 4 XX GRID 4 5.250 -6.750 -28.250 0.15 0.00
ATOM 5 XX GRID 5 4.750 -6.250 -28.250 0.18 0.00
ATOM 6 XX GRID 6 5.250 -6.250 -28.250 0.19 0.00
ATOM 7 XX GRID 7 -7.250 -16.750 -20.250 0.20 0.00
ATOM 8 XX GRID 8 -7.250 -16.250 -20.250 0.18 0.00
ATOM 9 XX GRID 9 -7.250 -17.250 -19.750 0.16 0.00
ATOM 10 XX GRID 10 -7.250 -16.750 -19.750 0.18 0.00
I wonder what could be the definition for values in the occupancy column in
this PDB?
Any suggestions would be appreciated.
Thanks in advance
Anu
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Received on Fri Mar 22 2019 - 15:00:03 PDT
