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

[mustafa bilsel]

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" <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>
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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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