Thanks for the quick reply. I have tried it and it looks like it works. I
just wanted to double check what was happening. My output was:
grid grid.out 40 .5 40 .5 40 .5 name grids byres :5.C1,C2,C3,C4,C5,C6 pdb
grid_test.pdb max .4
[grid grid.out 40 .5 40 .5 40 .5 name grids byres :5.C1,C2,C3,C4,C5,C6 pdb
grid_test.pdb max .4]
GRID:
Calculating positive density.
-=Grid Dims=- X Y Z
Bins: 40 40 40
Origin: -10 -10 -10
Spacing: 0.5 0.5 0.5
Center: 0 0 0
Gridding the center of mass of residues selected by the mask.
Grid will be printed to file grid.out
Grid data set: 'grids'
Mask expression: [:5.C1,C2,C3,C4,C5,C6 ]
Pseudo-PDB will be printed to grid_test.pdb
The grid is only measuring the COM for the six atoms specified and not for
the total residue correct?
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Received on Wed Mar 13 2019 - 10:00:03 PDT
