Re: [AMBER] why not free QM software？

From: Gustavo Seabra <gustavo.seabra.gmail.com> Date: Sun, 16 Sep 2018 16:33:38 -0300

--
Gustavo Seabra
Em dom, 16 de set de 2018 16:23, Albert <mailmd2011.gmail.com> escreveu:
> 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.
>
> regards
>
> Albert
>
>
> 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
>
>
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