Hi, I want to couple gromacs and orca. I saw ORCA interface is written by Gerrit Groenhof. How do I install ORCA interface with ORCA and GROMACS?
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 Sat, 11/21/09, Mark Abraham <[email protected]> wrote: From: Mark Abraham <[email protected]> Subject: Re: [gmx-users] access code for qmmm To: "Discussion list for GROMACS users" <[email protected]> Date: Saturday, November 21, 2009, 4:45 PM 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, [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] > <http://us.mc557.mail.yahoo.com/mc/[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 <http://www.kntu.ac.ir/> > > > > --- On Mon, 11/16/09, [email protected] > ><http://us.mc557.mail.yahoo.com/mc/[email protected]> > <[email protected] > ><http://us.mc557.mail.yahoo.com/mc/[email protected]>> > wrote: > > > > > > From: [email protected] > ><http://us.mc557.mail.yahoo.com/mc/[email protected]> > <[email protected] > ><http://us.mc557.mail.yahoo.com/mc/[email protected]>> > > Subject: Re: [gmx-users] access code for qmmm > > To: [email protected] > <http://us.mc557.mail.yahoo.com/mc/[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] > <http://us.mc557.mail.yahoo.com/mc/[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 <http://www.kntu.ac.ir/> > >> > >> > >> > > > > > > -- > > gmx-users mailing list [email protected] > <http://us.mc557.mail.yahoo.com/mc/[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] > ><http://us.mc557.mail.yahoo.com/mc/[email protected]>. > > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > > > > > > > > > > > -- > gmx-users mailing list [email protected] > <http://us.mc557.mail.yahoo.com/mc/[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] > ><http://us.mc557.mail.yahoo.com/mc/[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
