[AMBER] Question about DFTB3 method with dispersion correction

From: Rajiv <rajivkarpharma.gmail.com>
Date: Sun, 11 Aug 2019 19:55:33 +0300

Dear Amber Users,

Regarding the implementation of DFTB3 method, is there any update of adding
the empirical correction for dispersion effects?
Alternatively, have anyone tried using dispersion correction terms (like
DFT-D3/B-J damping variants) by downloading the parameter files and using
in simulations by specifying the location in the input file?

Any comment will be appreciated.

Best Regards
Rajiv K. Kar
AMBER mailing list
Received on Sun Aug 11 2019 - 10:00:01 PDT
Custom Search