[gmx-users] access code for qmmm

[Mark Abraham]

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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