[gmx-users] access code for qmmm
farzad_c81 at yahoo.com
Tue Nov 17 13:15:26 CET 2009
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?
Department of Theoretical Chemistry and Biochemistry,
K. N. Toosi University of Technology,
Tel.: 009821 2306 4280
Fax: 009821 2285 3650
--- On Mon, 11/16/09, 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: Monday, November 16, 2009, 9:05 PM
I neither installed nor compiled Gaussian so far but actually, I am intending to do so in near future. I found this link:
(scroll down to Gaussian03)
Quoting Farzad Molani <farzad_c81 at yahoo.com>:
> 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
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