[DFTB-Plus-User] QM/MM implementation with point charges in DFTB+

Bhatt, Mahesh M.D.Bhatt at warwick.ac.uk
Thu Nov 1 12:59:37 CET 2012


Hi,

I would like to know how we can apply QM/MM method with some point charges in DFTB+ program.  I could not find any information regarding this in user's manual. Is it possible to implent this method directly in DFTB+ or we will have to use other programs like ADF or CHARMM? Are there any references available regarding this implementation?

Sincerely
Mahesh Bhatt
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