Hi all,
Amber 12 PB routine doesn't work with FE atom-containing molecules. But
Amber 11 works. I use .in-files created by MMPBSA.py in both versions: the
older one works, the output of 12th version contains a line
PB Bomb in pb_aaradi(): No radius assigned for atom 8857 FE FE
Best regards,
Dmitry Mukha
Institute of Bioorganic Chemistry,
National Academy of Sciences of Belarus
Kuprevich Street, 5/2, 220141, Minsk
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Received on Wed Nov 14 2012 - 01:00:02 PST
