Re: [AMBER] why not free QM software？

From: Gustavo Seabra <gustavo.seabra.gmail.com>
Date: Sun, 16 Sep 2018 15:49:33 -0300

Hi Albert

"Amber" does not use any special QM software as QM engine.

Sander, the MM code in AmbeeTools does does have its own QM code, which is
free and comes together in AmberTools, called "sqm".

However, sqm only peeforms semi-empirical QM calculations. If you want to
use ab-initio or DFT calculations, Sander provides _interfaces_ with a
variety of QM codes out there, both free and commercial.

What you may be referring to is probably due to large use of Gaussian, the
commercial code. But this happens because Gaussian is one of the most used
QM code out there, and the users probably just choose to use it out of
convenience, since it is probably already installed on their computer
centers. This choice is not related to Amber.

If you want to use another program, just take a look at the AmberTools
manual and you will find other codes it can interface to, even free codes.

Best regards,

--
Gustavo Seabra
Em sáb, 15 de set de 2018 11:42, Albert <mailmd2011.gmail.com> escreveu:
> Dear,
>
> I noticed that Amber always uses the commercial Gaussian software as the
> QM engine which is not accessible by many financially poor users. On the
> other hand there are plenty of excellent free QM tools such as ORCA,
> PSI4 and many others.
>
> I am just wondering, wouldn't it be good if Amber could also provide
> supports for these free QM tools? eg: providing a tutorial for
> ORCA/PSI4... in the Paramfit tutorial.
>
> regards
>
> Albert
>
>
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Received on Sun Sep 16 2018 - 12:00:01 PDT