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
Dear PyMOL users
I'm using MOPAC to do quantum chemical calculations of enzymes.
I'm wondering if PyMOL could be used to output a PDB file in MOPAC format.
An example of this format is here:
C( 1 LEU 24) 9.0450 +0 4.9440 +0 19.4560 +0
0.4527
O(
