<html>
<head>
<style>
.hmmessage P
{
margin:0px;
padding:0px
}
body.hmmessage
{
FONT-SIZE: 10pt;
FONT-FAMILY:Tahoma
}
</style>
</head>
<body class='hmmessage'><div style="text-align: left;">Hi,<br><br>Your formatting is incorrect.<br>The .gro format is a very old GROMOS fixed format (not free format).<br></div>See the manual for the details:<br>http://www.gromacs.org/documentation/reference/online/gro.html<br><br>Berk.<br><br><hr id="stopSpelling">> Date: Tue, 22 Apr 2008 12:12:17 +0200<br>> From: akring@fys.ku.dk<br>> To: gmx-users@gromacs.org<br>> Subject: [gmx-users] grompp error, invalid line in .gro file<br>> <br>> Hello all.<br>> <br>> I'm trying to simulate an argon liquid. The OPLS-AA force field is used <br>> with the files from /usr/local/gromacs/share/gromacs/top. But I get an <br>> error when I run<br>> <br>> $ grompp -f NVT.mdp -c Ar.gro -p Ar.top<br>> -------------------------------------------------------<br>> Program grompp, VERSION 3.3.3<br>> Source code file: confio.c, line: 709<br>> <br>> Fatal error:<br>> Invalid line in Ar.gro for atom 1:<br>> 1Argon Ar 1 0.0 0.0 0.0<br>> -------------------------------------------------------<br>> <br>> An ideas on what can be wrong? My argon .top file and .gro file can be <br>> seen below.<br>> <br>> Kind regards<br>> Andreas<br>> <br>> ----------------------<br>> Ar.top<br>> ----------------------<br>> ; Topology file for Ar<br>> <br>> ; Parameter level<br>> <br>> #include "ffoplsaa.itp"<br>> ; #define _FF_OPLS<br>> ; #define _FF_OPLSAA<br>> ; [defaults]<br>> ; #include "ffoplsaanb.itp"<br>> ; [atomtypes]<br>> ; #include "ffoplsaabon.itp"<br>> ; [bondtypes]<br>> ; [constrainttypes]<br>> ; [angletypes]<br>> ; [dihedraltypes]<br>> <br>> ; Molecule level<br>> <br>> [ moleculetype ]<br>> ; molname nrexcl<br>> Argon 1<br>> <br>> [ atoms ]<br>> ; id at_type res_nr res_name at_name cg_nr charge<br>> 1 opls_097 1 Argon Ar 1 0.0<br>> <br>> ; System level<br>> <br>> [ system ]<br>> Argon liquid<br>> <br>> [ molecules ]<br>> Argon 2048<br>> <br>> ---------------------------------<br>> Ar.gro<br>> ---------------------------------<br>> fcc lattice of argon atoms<br>> 2048<br>> 1Argon Ar 1 0.0 0.0 0.0<br>> 2Argon Ar 2 0.283835 0.283835 0.0<br>> ...<br>> 2047Argon Ar 2047 4.257525 3.97369 4.257525<br>> 2048Argon Ar 2048 3.97369 4.257525 4.257525<br>> 4.54136 4.54136 4.54136<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>
</html>