Daer Justin,<br>I changed the last line as <br>MTH 660<br><br>I got the same error, <br>Atomtype CMET not found<br><br>Do you mean this?<br><br>best wishes<br>mustafa <br><br><br><br><br>Message: 1<br>
Date: Fri, 07 Jan 2011 07:04:05 -0500<br>
From: "Justin A. Lemkul" <<a href="mailto:jalemkul@vt.edu">jalemkul@vt.edu</a>><br>
Subject: Re: [gmx-users] Re: methanol simulation error<br>
To: Discussion list for GROMACS users <<a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a>><br>
Message-ID: <<a href="mailto:4D270135.5000703@vt.edu">4D270135.5000703@vt.edu</a>><br>
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<br>
<br>
mustafa bilsel wrote:<br>
<br>
<snip><br>
<br>
> ; Include Position restraint file<br>
> #ifdef POSRES<br>
> #include "posre.itp"<br>
> #endif<br>
><br>
> ; Include water topology<br>
> #include "gromos43a1.ff/methanol.itp"<br>
><br>
<br>
This topology defines the [moleculetype] name as "Methanol," which is the name<br>
that needs to be used in the [molecules] directive below. But then, too, you're<br>
not using the same residue name either (MTH instead of MeOH), so it is still not<br>
possible to say what's going wrong.<br>
<br>
-Justin<br>
<br>
> [ system ]<br>
> ; Name<br>
> Protein in methanol<br>
><br>
> [ molecules ]<br>
> ; Compound #mols<br>
> Protein 1<br>
> MTH 660<br>
><br>
<br>
--<br>
==============================<div id=":uo">==========<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]<a href="http://vt.edu/" target="_blank">vt.edu</a> | (540) 231-9080<br>
<a href="http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin" target="_blank">http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin</a></div>