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.
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 Tue, 11/17/09, [email protected] <[email protected]> wrote: From: [email protected] <[email protected]> Subject: Re: [gmx-users] access code for qmmm To: [email protected] 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 <[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
-- 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
