AMBER Archive (2009)
Subject: [AMBER] QM/MM charges
From: Jacopo Sgrignani (sgrignani_at_cerm.unifi.it)
Date: Fri Mar 20 2009 - 04:38:30 CDT
i would like to use QM/MM esp (or resp) derived charge on same residues of
a protein, but it seems very hard to do with amber (or also with other MD
I tought about the use of a semiempirical potential, but i'm not sure
about which charges are used for the QM part in the amber implementation.
Can anybody suggests me some ideas to do it. I thougt also about a manual
replacement of the charges, but in this case it is impratical because i
have to treat several protein/ligand complexes.
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