Re: [AMBER] DFTB3 in Amber

From: Gustavo Seabra <gustavo.seabra.gmail.com>
Date: Mon, 13 Oct 2014 09:50:07 -0300

Hi Eric,

You are correct, only 3rd order corrections are available in Sander. At the moment, as far as I know, unfortunately there are unfortunately no plans to include DFTB3 anytime soon.

Gustavo Seabra



Em 13/10/2014, (s) 00:26, Eric Lang <eric.lang.pg.canterbury.ac.nz> escreveu:

> 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,
>
>
>
> Eric
>
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Received on Mon Oct 13 2014 - 06:00:06 PDT
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