Alastair Fyfe wrote:
Does anyone know of software that will segment a unit cell into volume
internal/external to a calculated molecular surface ?
thanks!
Alastair Fyfe
Well, if the surface was generated from some sort of model it is easy to
mask the unit cell map to set all the volume internal or external to the
model volume to zero. MAPMASK does that.
1) It generates a mask map with 1 for points inside the model and 0 for
those outside.
2) the unitcell map is modified to output a map with rho where the mask
is 1, and 0 elsewhere
3) invert the mask map using SCALE -1 1 which outputs a maspmap with 1
OUTSIDe the model and 0 inside.
Then repeat step 2..
Eleanor
