[gmx-users] Re: Re: methanol simulation error

mustafa bilsel mfbilsel at gmail.com
Fri Jan 7 15:09:41 CET 2011

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

Message: 1
Date: Fri, 07 Jan 2011 07:04:05 -0500
From: "Justin A. Lemkul" <jalemkul at vt.edu>
Subject: Re: [gmx-users] Re: methanol simulation error
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
Message-ID: <4D270135.5000703 at vt.edu>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed

mustafa bilsel wrote:


> ; 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
that needs to be used in the [molecules] directive below.  But then, too,
not using the same residue name either (MTH instead of MeOH), so it is still
possible to say what's going wrong.


> [ system ]
> ; Name
> Protein in methanol
> [ molecules ]
> ; Compound        #mols
> Protein             1
> MTH               660


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
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