[AMBER] DFTB3 in Amber

From: Eric Lang <eric.lang.pg.canterbury.ac.nz>
Date: Mon, 13 Oct 2014 03:26:02 +0000

Dear all,

I am interested in using the DFTB3 method for some QM/MM calculations.

However, to the best of my knowledge, only SCC-DFTB and 3rd order corrections (SCC-DFTB-PA and SCC-DFTB-PR) are currently implemented in AMBER14.

I was wondering if there is a way to use DFTB3 with the current version of AMBER14 or if there are any plans to implement this method in the forthcoming future?

Many thanks in advance for your support,


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Received on Sun Oct 12 2014 - 20:30:03 PDT
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