Re: About QM-MM

From: Dhiraj Srivastava (dhirajks_at_gmail.com)
Date: Wed Aug 29 2007 - 11:45:39 CDT

Hi
from GAMESS-US you can do semiempirical, DFT and other higher level
calculation. so you can do any level of calculation you want with
GAMESS-US. I was thinking NWChem is not open source.
Dhiraj

On 8/29/07, Francesco Pietra <chiendarret_at_yahoo.com> wrote:
>
> I don't know Gamess-US (I use NWChem). Are you talking of semiempirical or
> "ab
> initio" QM? Of course, "ab initio" wouldn't be viable for molecules from
> medium
> size (60 atoms) on.
> francesco
>
> --- Dhiraj Srivastava <dhirajks_at_gmail.com> wrote:
>
> > Hi
> > If you can interface NAMD with some open source QM package like
> GAMESS-US
> > then it will be good. then both NAMD and QM package will be open source------=_Part_1360_30766908.1188405939871--

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