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#12 Definition of cavity or crevice is dependent on orientation

open
kilka-hamsa
grid processing (11)
9
2010-08-05
2010-08-05
kilka-hamsa
No

For some reason, the dummy output contains chain IDs that are flipped between cavity and crevice. This may indicate flipped labeling of grid points, not just incorrect output.

Discussion

  • kilka-hamsa

    kilka-hamsa - 2010-08-05
    • priority: 5 --> 9
    • summary: Cavity/crevice chains are flipped --> Definition of cavity or crevice is dependent on orientation
     

  • kilka-hamsa

    kilka-hamsa - 2010-08-05

    Currently cavity/crevice labeling depends on grid size and on molecule orientation. This is because using probe size 1.1 does not adequately find cavities. Need to use probes 1.4 and something larger. This will ensure that we are looking at the minimum channel radius (2.8) through which water can get in.