[gmx-users] access code for qmmm
Farzad Molani
farzad_c81 at yahoo.com
Sat Nov 21 14:28:36 CET 2009
Hi,
I want to couple gromacs and orca. I saw ORCA interface is written by Gerrit Groenhof.
How do I install ORCA interface with ORCA and GROMACS?
Farzad Molani,
Ph.D Student,
Department of Theoretical Chemistry and Biochemistry,
K. N. Toosi University of Technology,
Tehran, Iran.
Tel.: 009821 2306 4280
Fax: 009821 2285 3650
Web: http://www.kntu.ac.ir
--- On Sat, 11/21/09, Mark Abraham <Mark.Abraham at anu.edu.au> wrote:
From: Mark Abraham <Mark.Abraham at anu.edu.au>
Subject: Re: [gmx-users] access code for qmmm
To: "Discussion list for GROMACS users" <gmx-users at gromacs.org>
Date: Saturday, November 21, 2009, 4:45 PM
Farzad Molani wrote:
> Hi,
> I saw web page for ORCA, and I saw an access code for QM/MM ORCA interface, but I do'nt know, how do I can install. please guide me.
What's the problem? Google for the home pages and follow the instructions there.
Mark
> --- On *Tue, 11/17/09, ilona.baldus at bioquant.uni-heidelberg.de /<ilona.baldus at bioquant.uni-heidelberg.de>/* wrote:
>
>
> From: ilona.baldus at bioquant.uni-heidelberg.de
> <ilona.baldus at bioquant.uni-heidelberg.de>
> Subject: Re: [gmx-users] access code for qmmm
> To: gmx-users at gromacs.org
> Date: Tuesday, November 17, 2009, 5:29 PM
>
>
>
>
> Orca is free for example. Apparently, there's an implementation for
> Gromacs.
>
> Please send flowers and chocolate directely to Villa Bosch, where I
> am working. You find the adress on the internet ;)
>
>
>
> Quoting Farzad Molani <farzad_c81 at yahoo.com
> <http://us.mc557.mail.yahoo.com/mc/compose?to=farzad_c81@yahoo.com>>:
>
> > Hi Ilona,
> > I saw the web adress. unfortunetly we don't have gaussian and
> gamess uk. I want to calculate QM region by ab inition or DFT
> methods. which quantum mechanic package do I use? >
> > Farzad Molani,
> > Ph.D Student,
> > Department of Theoretical Chemistry and Biochemistry,
> > K. N. Toosi University of Technology,
> > Tehran, Iran.
> > Tel.: 009821 2306 4280
> > Fax: 009821 2285 3650
> > Web: http://www.kntu.ac.ir <http://www.kntu.ac.ir/>
> >
> > --- On Mon, 11/16/09, ilona.baldus at bioquant.uni-heidelberg.de
> <http://us.mc557.mail.yahoo.com/mc/compose?to=ilona.baldus@bioquant.uni-heidelberg.de> <ilona.baldus at bioquant.uni-heidelberg.de
> <http://us.mc557.mail.yahoo.com/mc/compose?to=ilona.baldus@bioquant.uni-heidelberg.de>>
> wrote:
> >
> >
> > From: ilona.baldus at bioquant.uni-heidelberg.de
> <http://us.mc557.mail.yahoo.com/mc/compose?to=ilona.baldus@bioquant.uni-heidelberg.de> <ilona.baldus at bioquant.uni-heidelberg.de
> <http://us.mc557.mail.yahoo.com/mc/compose?to=ilona.baldus@bioquant.uni-heidelberg.de>>
> > Subject: Re: [gmx-users] access code for qmmm
> > To: gmx-users at gromacs.org
> <http://us.mc557.mail.yahoo.com/mc/compose?to=gmx-users@gromacs.org>
> > Date: Monday, November 16, 2009, 9:05 PM
> >
> >
> >
> > Hi Farzad,
> >
> > I neither installed nor compiled Gaussian so far but actually, I
> am intending to do so in near future. I found this link:
> >
> > http://wwwuser.gwdg.de/~ggroenh/qmmm.html#doc
> >
> > (scroll down to Gaussian03)
> >
> > Cheers, Ilona
> >
> >
> >
> >
> > Quoting Farzad Molani <farzad_c81 at yahoo.com
> <http://us.mc557.mail.yahoo.com/mc/compose?to=farzad_c81@yahoo.com>>:
> >
> >> Hello,
> >> I'm going to study reactions mechanism for enzymes. I want to
> use gromacs
> >> for qmmm calculations. I read Gerrit Groenhof's access code
> for qmmm. I have some questions about Groenhof's code:
> >> 1- After compileing this code,Does QM package (for example Gaussian 03) need to modify ?
> >> 2- Does this code implement in Gromacs 4.0?
> >> Thanks in advance.
> >>
> >> Farzad Molani,
> >> Ph.D Student,
> >> Department of Theoretical Chemistry and Biochemistry,
> >> K. N. Toosi University of Technology,
> >> Tehran, Iran.
> >> Tel.: 009821 2306 4280=20
> >> Fax: 009821 2285 3650=20
> >> Web: http://www.kntu.ac.ir <http://www.kntu.ac.ir/>
> >>
> >>
> >>
> >
> >
> > --
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>
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