Re: [AMBER] CPPTRAJ Grid with COM

From: Kung, Ryan <ryan.kung.uleth.ca>
Date: Wed, 13 Mar 2019 10:57:16 -0600

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
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