[AMBER] Unable to run decomposition analysis using mmpbsa.py of amber12

From: Manikanthan Bhavaraju <manikanthanbhavaraju.gmail.com>
Date: Mon, 9 Sep 2013 14:27:12 -0500


Thanks for the reply. %FLAG ATOMIC_NUMBER" does exists in the
complex.prmtop file. The complex, receptor, and ligand prmtop files were
made using tleap of Amber12, but not Ambertools 12 or 13. The C0 is for a
carbon atom, it is for Ca+2 ion. Is the labelling for Ca+2 in ff99SB is C0
or CO? Are there any differences in the prmtop files prepared using
amber12 against AmberTools 12 or 13??


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Received on Mon Sep 09 2013 - 12:30:02 PDT
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