<html>
<head>
<style><!--
.hmmessage P
{
margin:0px;
padding:0px
}
body.hmmessage
{
font-size: 10pt;
font-family:Verdana
}
--></style>
</head>
<body class='hmmessage'>
Precisely,<br><br>open your xyz.top file and search for #include "spc.itp" and replace this line with #include "tip4p.itp"<br><br>and you will be done with. <br><br><br><br>> Date: Mon, 26 Jul 2010 07:00:57 -0400<br>> From: jalemkul@vt.edu<br>> To: gmx-users@gromacs.org<br>> Subject: Re: [gmx-users] Problem in setup energy minimization step(grompp)<br>> <br>> <br>> <br>> bipin.singh@research.iiit.ac.in wrote:<br>> > <br>> > Hi all,<br>> > I am facing a problem when i tried the TIP4P water model<br>> > for the set up of energy minimization using grompp.<br>> > This error did'nt occur while using the spce model.<br>> > <br>> > Fatal error:<br>> > number of coordinates in coordinate file (1.pdb, 31975)<br>> > does not match topology (1.top, 24795)<br>> > Please help me to rectify this problem.<br>> > <br>> <br>> So all you did was change the water model? That would certainly explain it, <br>> since SPC/E is a 3-point model, and TIP4P has 4 sites. Otherwise:<br>> <br>> http://www.gromacs.org/Documentation/Errors#Number_of_coordinates_in_coordinate_file_does_not_match_topology<br>> <br>> -Justin<br>> <br>> > Thanks<br>> > Bipin<br>> <br>> -- <br>> ========================================<br>> <br>> Justin A. Lemkul<br>> Ph.D. Candidate<br>> ICTAS Doctoral Scholar<br>> MILES-IGERT Trainee<br>> Department of Biochemistry<br>> Virginia Tech<br>> Blacksburg, VA<br>> jalemkul[at]vt.edu | (540) 231-9080<br>> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin<br>> <br>> ========================================<br>> -- <br>> gmx-users mailing list gmx-users@gromacs.org<br>> http://lists.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 />Hotmail is redefining busy with tools for the New Busy. Get more from your inbox. <a href='http://www.windowslive.com/campaign/thenewbusy?ocid=PID28326::T:WLMTAGL:ON:WL:en-US:WM_HMP:042010_2' target='_new'>See how.</a></body>
</html>