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 <[email protected]>:
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
--- On Mon, 11/16/09, [email protected]
<[email protected]> wrote:
From: [email protected]
<[email protected]>
Subject: Re: [gmx-users] access code for qmmm
To: [email protected]
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 <[email protected]>:
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
--
gmx-users mailing list [email protected]
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [email protected].
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
--
gmx-users mailing list [email protected]
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [email protected].
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
