Daer Justin, I changed the last line as MTH 660 I got the same error, Atomtype CMET not found
Do you mean this? best wishes mustafa Message: 1 Date: Fri, 07 Jan 2011 07:04:05 -0500 From: "Justin A. Lemkul" <jalem...@vt.edu> Subject: Re: [gmx-users] Re: methanol simulation error To: Discussion list for GROMACS users <gmx-users@gromacs.org> Message-ID: <4d270135.5000...@vt.edu> Content-Type: text/plain; charset=ISO-8859-1; format=flowed mustafa bilsel wrote: <snip> > ; Include Position restraint file > #ifdef POSRES > #include "posre.itp" > #endif > > ; Include water topology > #include "gromos43a1.ff/methanol.itp" > This topology defines the [moleculetype] name as "Methanol," which is the name that needs to be used in the [molecules] directive below. But then, too, you're not using the same residue name either (MTH instead of MeOH), so it is still not possible to say what's going wrong. -Justin > [ system ] > ; Name > Protein in methanol > > [ molecules ] > ; Compound #mols > Protein 1 > MTH 660 > -- ============================== ========== Justin A. Lemkul Ph.D. Candidate ICTAS Doctoral Scholar MILES-IGERT Trainee Department of Biochemistry Virginia Tech Blacksburg, VA jalemkul[at]vt.edu | (540) 231-9080 http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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