<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><DIV>Hi,</DIV>
<DIV>I want to couple gromacs and orca. I saw ORCA interface is written by <A class=list title="Search for commits authored by Gerrit Groenhof" href="http://repo.or.cz/w/gromacs.git/search/04a7eac128bc022344b5bc9a7f255deaa0bcab19?s=Gerrit+Groenhof;st=author">Gerrit Groenhof</A>.</DIV>
<DIV>How do I install ORCA interface with ORCA and GROMACS? <BR><BR>Farzad Molani,<BR>Ph.D Student,<BR>Department of Theoretical Chemistry and Biochemistry,<BR>K. N. Toosi University of Technology,<BR>Tehran, Iran.<BR>Tel.: 009821 2306 4280 <BR>Fax: 009821 2285 3650 <BR>Web: http://www.kntu.ac.ir<BR><BR>--- On <B>Sat, 11/21/09, Mark Abraham <I><Mark.Abraham@anu.edu.au></I></B> wrote:<BR></DIV>
<BLOCKQUOTE style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: rgb(16,16,255) 2px solid"><BR>From: Mark Abraham <Mark.Abraham@anu.edu.au><BR>Subject: Re: [gmx-users] access code for qmmm<BR>To: "Discussion list for GROMACS users" <gmx-users@gromacs.org><BR>Date: Saturday, November 21, 2009, 4:45 PM<BR><BR>
<DIV class=plainMail>Farzad Molani wrote:<BR>> Hi,<BR>> 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. <BR><BR>What's the problem? Google for the home pages and follow the instructions there.<BR><BR>Mark<BR><BR>> --- On *Tue, 11/17/09, <A href="http://us.mc557.mail.yahoo.com/mc/compose?to=ilona.baldus@bioquant.uni-heidelberg.de" ymailto="mailto:ilona.baldus@bioquant.uni-heidelberg.de">ilona.baldus@bioquant.uni-heidelberg.de</A> /<<A href="http://us.mc557.mail.yahoo.com/mc/compose?to=ilona.baldus@bioquant.uni-heidelberg.de" ymailto="mailto:ilona.baldus@bioquant.uni-heidelberg.de">ilona.baldus@bioquant.uni-heidelberg.de</A>>/* wrote:<BR>> <BR>> <BR>> From: <A href="http://us.mc557.mail.yahoo.com/mc/compose?to=ilona.baldus@bioquant.uni-heidelberg.de"
ymailto="mailto:ilona.baldus@bioquant.uni-heidelberg.de">ilona.baldus@bioquant.uni-heidelberg.de</A><BR>> <<A href="http://us.mc557.mail.yahoo.com/mc/compose?to=ilona.baldus@bioquant.uni-heidelberg.de" ymailto="mailto:ilona.baldus@bioquant.uni-heidelberg.de">ilona.baldus@bioquant.uni-heidelberg.de</A>><BR>> Subject: Re: [gmx-users] access code for qmmm<BR>> To: <A href="http://us.mc557.mail.yahoo.com/mc/compose?to=gmx-users@gromacs.org" ymailto="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</A><BR>> Date: Tuesday, November 17, 2009, 5:29 PM<BR>> <BR>> <BR>> <BR>> <BR>> Orca is free for example. Apparently, there's an implementation for<BR>> Gromacs.<BR>> <BR>> Please send flowers and chocolate directely to Villa Bosch, where I<BR>>
am working. You find the adress on the internet ;)<BR>> <BR>> <BR>> <BR>> Quoting Farzad Molani <<A href="http://us.mc557.mail.yahoo.com/mc/compose?to=farzad_c81@yahoo.com" ymailto="mailto:farzad_c81@yahoo.com">farzad_c81@yahoo.com</A><BR>> <<A href="http://us.mc557.mail.yahoo.com/mc/compose?to=farzad_c81@yahoo.com" target=_blank>http://us.mc557.mail.yahoo.com/mc/compose?to=farzad_c81@yahoo.com</A>>>:<BR>> <BR>> > Hi Ilona,<BR>> > I saw the web adress. unfortunetly we don't have gaussian and<BR>> gamess uk. I want to calculate QM region by ab inition or DFT<BR>> methods. which quantum mechanic package do I use? ><BR>> > Farzad Molani,<BR>> > Ph.D Student,<BR>>
> Department of Theoretical Chemistry and Biochemistry,<BR>> > K. N. Toosi University of Technology,<BR>> > Tehran, Iran.<BR>> > Tel.: 009821 2306 4280<BR>> > Fax: 009821 2285 3650<BR>> > Web: <A href="http://www.kntu.ac.ir/" target=_blank>http://www.kntu.ac.ir</A> <<A href="http://www.kntu.ac.ir/" target=_blank>http://www.kntu.ac.ir/</A>><BR>> ><BR>> > --- On Mon, 11/16/09, <A href="http://us.mc557.mail.yahoo.com/mc/compose?to=ilona.baldus@bioquant.uni-heidelberg.de" ymailto="mailto:ilona.baldus@bioquant.uni-heidelberg.de">ilona.baldus@bioquant.uni-heidelberg.de</A><BR>> <<A href="http://us.mc557.mail.yahoo.com/mc/compose?to=ilona.baldus@bioquant.uni-heidelberg.de"
target=_blank>http://us.mc557.mail.yahoo.com/mc/compose?to=ilona.baldus@bioquant.uni-heidelberg.de</A>> <<A href="http://us.mc557.mail.yahoo.com/mc/compose?to=ilona.baldus@bioquant.uni-heidelberg.de" ymailto="mailto:ilona.baldus@bioquant.uni-heidelberg.de">ilona.baldus@bioquant.uni-heidelberg.de</A><BR>> <<A href="http://us.mc557.mail.yahoo.com/mc/compose?to=ilona.baldus@bioquant.uni-heidelberg.de" target=_blank>http://us.mc557.mail.yahoo.com/mc/compose?to=ilona.baldus@bioquant.uni-heidelberg.de</A>>><BR>> wrote:<BR>> ><BR>> ><BR>> > From: <A href="http://us.mc557.mail.yahoo.com/mc/compose?to=ilona.baldus@bioquant.uni-heidelberg.de" ymailto="mailto:ilona.baldus@bioquant.uni-heidelberg.de">ilona.baldus@bioquant.uni-heidelberg.de</A><BR>> <<A
href="http://us.mc557.mail.yahoo.com/mc/compose?to=ilona.baldus@bioquant.uni-heidelberg.de" target=_blank>http://us.mc557.mail.yahoo.com/mc/compose?to=ilona.baldus@bioquant.uni-heidelberg.de</A>> <<A href="http://us.mc557.mail.yahoo.com/mc/compose?to=ilona.baldus@bioquant.uni-heidelberg.de" ymailto="mailto:ilona.baldus@bioquant.uni-heidelberg.de">ilona.baldus@bioquant.uni-heidelberg.de</A><BR>> <<A href="http://us.mc557.mail.yahoo.com/mc/compose?to=ilona.baldus@bioquant.uni-heidelberg.de" target=_blank>http://us.mc557.mail.yahoo.com/mc/compose?to=ilona.baldus@bioquant.uni-heidelberg.de</A>>><BR>> > Subject: Re: [gmx-users] access code for qmmm<BR>> > To: <A href="http://us.mc557.mail.yahoo.com/mc/compose?to=gmx-users@gromacs.org" ymailto="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</A><BR>> <<A
href="http://us.mc557.mail.yahoo.com/mc/compose?to=gmx-users@gromacs.org" target=_blank>http://us.mc557.mail.yahoo.com/mc/compose?to=gmx-users@gromacs.org</A>><BR>> > Date: Monday, November 16, 2009, 9:05 PM<BR>> ><BR>> ><BR>> ><BR>> > Hi Farzad,<BR>> ><BR>> > I neither installed nor compiled Gaussian so far but actually, I<BR>> am intending to do so in near future. I found this link:<BR>> ><BR>> > <A href="http://wwwuser.gwdg.de/~ggroenh/qmmm.html#doc" target=_blank>http://wwwuser.gwdg.de/~ggroenh/qmmm.html#doc</A><BR>> ><BR>> > (scroll down to Gaussian03)<BR>> ><BR>> > Cheers,
Ilona<BR>> ><BR>> ><BR>> ><BR>> ><BR>> > Quoting Farzad Molani <<A href="http://us.mc557.mail.yahoo.com/mc/compose?to=farzad_c81@yahoo.com" ymailto="mailto:farzad_c81@yahoo.com">farzad_c81@yahoo.com</A><BR>> <<A href="http://us.mc557.mail.yahoo.com/mc/compose?to=farzad_c81@yahoo.com" target=_blank>http://us.mc557.mail.yahoo.com/mc/compose?to=farzad_c81@yahoo.com</A>>>:<BR>> ><BR>> >> Hello,<BR>> >> I'm going to study reactions mechanism for enzymes. I want to<BR>> use gromacs<BR>> >> for qmmm calculations. I read Gerrit Groenhof's access code<BR>> for qmmm. I have some questions about Groenhof's
code:<BR>> >> 1- After compileing this code,Does QM package (for example Gaussian 03) need to modify ?<BR>> >> 2- Does this code implement in Gromacs 4.0?<BR>> >> Thanks in advance.<BR>> >><BR>> >> Farzad Molani,<BR>> >> Ph.D Student,<BR>> >> Department of Theoretical Chemistry and Biochemistry,<BR>> >> K. N. Toosi University of Technology,<BR>> >> Tehran, Iran.<BR>> >> Tel.: 009821 2306 4280=20<BR>> >> Fax: 009821 2285 3650=20<BR>> >> Web: <A href="http://www.kntu.ac.ir/" target=_blank>http://www.kntu.ac.ir</A> <<A href="http://www.kntu.ac.ir/"
target=_blank>http://www.kntu.ac.ir/</A>><BR>> >><BR>> >><BR>> >><BR>> ><BR>> ><BR>> > --<BR>> > gmx-users mailing list <A href="http://us.mc557.mail.yahoo.com/mc/compose?to=gmx-users@gromacs.org" ymailto="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</A><BR>> <<A href="http://us.mc557.mail.yahoo.com/mc/compose?to=gmx-users@gromacs.org" target=_blank>http://us.mc557.mail.yahoo.com/mc/compose?to=gmx-users@gromacs.org</A>><BR>> > <A href="http://lists.gromacs.org/mailman/listinfo/gmx-users" target=_blank>http://lists.gromacs.org/mailman/listinfo/gmx-users</A><BR>> > Please search the archive at <A href="http://www.gromacs.org/search"
target=_blank>http://www.gromacs.org/search</A> before<BR>> posting!<BR>> > Please don't post (un)subscribe requests to the list. Use the<BR>> > www interface or send it to <A href="http://us.mc557.mail.yahoo.com/mc/compose?to=gmx-users-request@gromacs.org" ymailto="mailto:gmx-users-request@gromacs.org">gmx-users-request@gromacs.org</A><BR>> <<A href="http://us.mc557.mail.yahoo.com/mc/compose?to=gmx-users-request@gromacs.org" target=_blank>http://us.mc557.mail.yahoo.com/mc/compose?to=gmx-users-request@gromacs.org</A>>.<BR>> > Can't post? Read <A href="http://www.gromacs.org/mailing_lists/users.php" target=_blank>http://www.gromacs.org/mailing_lists/users.php</A><BR>> ><BR>> ><BR>> ><BR>> ><BR>> <BR>>
<BR>> --<BR>> gmx-users mailing list <A href="http://us.mc557.mail.yahoo.com/mc/compose?to=gmx-users@gromacs.org" ymailto="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</A><BR>> <<A href="http://us.mc557.mail.yahoo.com/mc/compose?to=gmx-users@gromacs.org" target=_blank>http://us.mc557.mail.yahoo.com/mc/compose?to=gmx-users@gromacs.org</A>><BR>> <A href="http://lists.gromacs.org/mailman/listinfo/gmx-users" target=_blank>http://lists.gromacs.org/mailman/listinfo/gmx-users</A><BR>> Please search the archive at <A href="http://www.gromacs.org/search" target=_blank>http://www.gromacs.org/search</A> before<BR>> posting!<BR>> Please don't post (un)subscribe requests to the list. Use the<BR>> www interface or send it to <A
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