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
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