What's the input file generated for pb calculations?
Ray
On Wed, Nov 14, 2012 at 12:52 AM, Dmitry Mukha <dvmukha.gmail.com> wrote:
> 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 - 10:30:02 PST
