[Chimera-users] occupancy calculations

Benjamin SCHWARZ schwarz.ben at gmail.com
Wed Oct 31 02:54:12 PDT 2012


Hi list,

  I am using the MD->occupancy tool to produce occupancy densities of a very coarse grained model (I have a few spheres, with big radii : approximatively 10 spheres with 10A radius each). My problem is that the density is computed only for the center of each sphere, which tells me where the center stands. To have a better feeling of the space occupied by each sphere I'd rather like a density computed for the whole sphere (updating each cell of the grid by either incrementing if the cell is covered by the sphere, or why not with any type of kernel centered on the sphere and depending on the sphere's radius.). 
  Can I do that with Chimera ? And if so, How ?

    thanks

     --Ben


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