Hi,
As mentioned in the manual, the PDB that is written out is actually a
pseudo-PDB of grid points that have density greater than <fraction>
(default 0.80) of the grid max value. So the column contains fraction
of max grid density.
Hope this helps,
-Dan
On Fri, Mar 22, 2019 at 5:42 PM anu chandra <anu80125.gmail.com> wrote:
>
> 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 Tue Mar 26 2019 - 06:00:03 PDT
