Am Freitag, 5. September 2008 schrieb cortines:
would anybody know by which calculations pymol generates the proteins'
electrostatic maps? Is there a place where I can read about it? I tried
the manual and the wikipymol and could not find it.
To my knowledge, this can be (only?) done via the
Hello,
The rule of thumb with respect to PyMOL's internal protein contact
potential is that if you care enough to be concerned with how it works,
then you should instead be using a true Possion-Boltzman electrostatics
solver such as APBS.
Regardless, what PyMOL does to generate a qualitative
Dimitry,
cmd.align returns a list of numbers, the first of which is the final RMS
value for atoms in the final cycle of alignment. You can of course use that
result in a script.
Cheers,
Warren
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