<html>
<head>
<style>
.hmmessage P
{
margin:0px;
padding:0px
}
body.hmmessage
{
font-size: 10pt;
font-family:Verdana
}
</style>
</head>
<body class='hmmessage'>
Hi,<br><br>But do you need any other parameters than zinc and oxide?<br>If not, you can simply remove all other parameters.<br>If you need other atoms as well, you will need to find<br>a consistent force field, probably or completely LJ<br>or completely Buckingham.<br><br>Berk <br><br>> Date: Thu, 26 Feb 2009 09:22:26 +1100<br>> From: Mark.Abraham@anu.edu.au<br>> To: gmx-users@gromacs.org<br>> Subject: Re: [gmx-users] combination rules -- the part aboutthecombinationrules<br>> <br>> Shuangxing Dai wrote:<br>> > Yes, "add parameters for crystalline zinc oxide, which require <br>> > Buckingham nonbonded interactions", that is what I am doing. I think I <br>> > have changed all the necessary parts for the Buckingham potential. Is <br>> > there any direct way to accomplish my goal?<br>> <br>> No, because it's not a reasonable goal. Your new atomtypes are talking a <br>> different vdW "language". That doesn't work.<br>> <br>> > Since in ffgmxnb.itp, all the nonbond_params are LJ if the default type <br>> > is 1. I only changed the parameters for Zn and O to Buckingham <br>> > parameters. And you said "add your functions in the right form in your [ <br>> > molecule ] section" , I cannot find the right place to change.<br>> <br>> Chapter 5 of the manual.<br>> <br>> > And what <br>> > force field to choose if not ffgmx?<br>> <br>> That's your homework I'm afraid. You'll have to read the literature.<br>> <br>> Mark<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>
</html>