[AMBER] PB Bomb in pb_aaradi() - missing ff12SB atom types

From: Hannes Loeffler <Hannes.Loeffler.stfc.ac.uk>
Date: Tue, 25 Jun 2013 11:05:39 +0100

Hi,

the atom types '2C', '3C', 'C8', 'CO' (and possibly others) seem to be
missing from sa_driver.F90. What radii would I need for those?
Alternatively, what atom types could I change them to?

Note: MMPBSA.py only gave me a CalcError because mmpbsa_py_energy had
failed. But no details as to why. It would be good to have the actual
cause for the error. I had to figure out how to run mmpbsa_py_energy
before I knew what was going on.

Cheers,
Hannes. 
-- 
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Received on Tue Jun 25 2013 - 03:30:02 PDT
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