Well, these papers are outdated.
Any good modern DFT-D method captures the interactions
reasonably, in addition, using resolution of identity (i.e.,
density fitting), if available, speeds up dramatically.
Depends on having appropriate code.
It is not to say that AMBER is bad, it depends on the requested
accuracy.
Jiri
On Tue, 17 Jul 2012, Gustavo Seabra wrote:
> Date: Tue, 17 Jul 2012 11:08:15 -0300
> From: Gustavo Seabra <gustavo.seabra.gmail.com>
> Reply-To: AMBER Mailing List <amber.ambermd.org>
> To: AMBER Mailing List <amber.ambermd.org>
> Subject: Re: [AMBER] pi-pi stacking interaction and hydrogen bonding with
> amber
>
> Take a look at those articles here:
>
> http://www.ncbi.nlm.nih.gov/pubmed/17874150
> http://onlinelibrary.wiley.com/doi/10.1002/jcc.20363/abstract
>
> You are probably better off with the pi-pi interactions calculated by
> Amber than a simple DFT calculation.
>
> Best,
> Gustavo Seabra
> Professor Adjunto
> Departamento de Química Fundamental
> Universidade Federal de Pernambuco
> Fone: +55-81-2126-7450
>
>
> On Tue, Jul 17, 2012 at 5:42 AM, jit mukherjee <jitiitkgp.gmail.com> wrote:
>> Thanks a lot. What's the case with pi-pi stacking interaction energy? I
>> think,it is included in the VDW part of energy. Is there any way to
>> calculate pi-pi interaction energy in AMBER?
>> Regards,
>> jit
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Received on Tue Jul 17 2012 - 08:00:03 PDT
