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Hi,<br><br>No pairtypes are for bonded pair interactions,<br>not for combinations of non-bonded interactions.<br><br>The manual tells you how to do this:<br>[ nonbond_params ]<br>A_ii A_jj 2 a b c6<br><br>Berk<br><br>> Date: Wed, 18 Feb 2009 13:31:43 -0500<br>> From: chris.neale@utoronto.ca<br>> To: gmx-users@gromacs.org<br>> Subject: [gmx-users] combination rules -- the part about the combination        rules<br>> <br>> For LJ interactions, use [ pairtypes ]. For Coulombics there is <br>> unfortunately no analogous solution. I am not clear about exactly what <br>> you want to do. What "parameters" are you interested in, or by this do <br>> you just mean LJ and Q?<br>> <br>> Chris.<br>> <br>> -- original message --<br>> <br>> Hello,<br>> I was wondering how to set up parameters for interactions between <br>> two different atoms A and B. Since for Gromacs parameters are defined <br>> to each kind of atom, I cannot specify parameters between A and B. For <br>> Buckingham potential, the rule was:<br>> A_ij=(A_ii * A_jj)^(1/2)<br>> So anyone know how to specify this value while not using the <br>> combination rules?<br>> --snip--<br>> <br>> <br>> _______________________________________________<br>> gmx-users mailing list gmx-users@gromacs.org<br>> http://www.gromacs.org/mailman/listinfo/gmx-users<br>> Please search the archive at http://www.gromacs.org/search before posting!<br>> Please don't post (un)subscribe requests to the list. Use the <br>> www interface or send it to gmx-users-request@gromacs.org.<br>> Can't post? Read http://www.gromacs.org/mailing_lists/users.php<br><br /><hr />Express yourself instantly with MSN Messenger! <a href='http://clk.atdmt.com/AVE/go/onm00200471ave/direct/01/' target='_new'>MSN Messenger</a></body>
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