<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><DIV>Hi, </DIV>
<DIV>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>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>Tue, 11/17/09, ilona.baldus@bioquant.uni-heidelberg.de <I><ilona.baldus@bioquant.uni-heidelberg.de></I></B> wrote:<BR></DIV>
<BLOCKQUOTE style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: rgb(16,16,255) 2px solid"><BR>From: ilona.baldus@bioquant.uni-heidelberg.de <ilona.baldus@bioquant.uni-heidelberg.de><BR>Subject: Re: [gmx-users] access code for qmmm<BR>To: gmx-users@gromacs.org<BR>Date: Tuesday, November 17, 2009, 5:29 PM<BR><BR>
<DIV class=plainMail><BR><BR><BR>Orca is free for example. Apparently, there's an implementation for Gromacs.<BR><BR>Please send flowers and chocolate directely to Villa Bosch, where I 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><BR>> Hi Ilona,<BR>> 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? <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: <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> <<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> <<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: 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 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>> <BR>>> Hello,<BR>>> I'm going to study reactions mechanism for enzymes. I want to use gromacs<BR>>>
for qmmm calculations. I read Gerrit Groenhof's access code 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><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://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 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>> 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://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 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>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></DIV></BLOCKQUOTE></td></tr></table><br>