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

Hi
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
software).

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.
Maybe
mulliken's charges?

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.

Thanks

Jacopo

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