Hi Martin,
I don't know the MOPAC format and couldn't find a specification ad hoc.
But the attached script will produce output which is equivalent to your
example. Use the zero argument to specify the selection of +0
flagged atoms.
Cheers,
Thomas
On 06/21/2012 11:27 PM, Martin Hediger
hi,
i think i am missing something simple.
i open my pdb files, then auto open an mtz file
which draws the map far away from my pdb.
how do i center and redraw the map ?
is there a gui way or should i isomesh etc ?
thanks
jpd
