Hello All
I am modeling solvation with molecules that have separated hydrogen bonding regions, and I would like to use adQMMM. In the Amber15 manual it appears as though only 1 atom may defined as the center by which all solvent distances are calculated, this using the keyword qm_center_atom_id.
Would it be currently possible to specify a mask for the qm_center_atom_id quantity? (instead of defining a very large solvation radius that is necessary to capture the solvation of both parts). Or would I have to implement that myself?
Cody
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Received on Fri Sep 25 2015 - 08:30:04 PDT
