Re: [AMBER] why not free QM software?

From: Albert <>
Date: Sun, 16 Sep 2018 21:23:19 +0200

Hi Gustavo,

Thanks a lot for your comments.

As I have seen from Amber tutorial, it frequently used Gaussian if high
level QM calculation was requested in the tutorial. That's why I popped
up this question.

To be honest, personally, I don't like commercial QM tools such as
Gaussian. It is no better than the free tool such as ORCA and many
others in speed, parallel running and many other aspects.



On 09/16/2018 08:49 PM, Gustavo Seabra wrote:
> 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

AMBER mailing list
Received on Sun Sep 16 2018 - 12:30:01 PDT
Custom Search