Dear Amber Users,
I have been using the force field modifications for polyphosphates
introduced by Meagher et al:
http://personalpages.manchester.ac.uk/staff/Richard.Bryce/amber/cof/phos_inf.html
And it worked fine. But when I wanted to do an MMPBSA calculation, it keeps
crashing because, it says, the radius of atom type O3 isn't available. As a
work around, I used parmed.py to change all O3's to O2's and the
calculation worked. The question is, is what I did by changing the type
right or wrong? And is there another way to just let MMPBSA accept O3 as a
type?
Thanks a lot..
Ahmed Ayoub
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Received on Thu Mar 14 2013 - 12:30:03 PDT
