[gmx-users] Invalid order for directive defaults

Smith, Micholas D. smithmd at ornl.gov
Thu Dec 10 16:53:40 CET 2015

You can't use one force-field for one molecule and another force-field for another. It doesn't make sense. Ethanol is implimented in Charmm, so I suspect you can get methanol also.


Micholas Dean Smith, PhD.
Post-doctoral Research Associate
University of Tennessee/Oak Ridge National Laboratory
Center for Molecular Biophysics

From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of Daniele Veclani <danieleveclani at gmail.com>
Sent: Thursday, December 10, 2015 10:49 AM
To: gromacs.org_gmx-users at maillist.sys.kth.se
Subject: [gmx-users] Invalid order for directive defaults

Dear Gromacs Users

I'm trying to study a molecule (my solute) in methanol as solvent.

For my solute I use Charmm27 ff, while for methanol I want to use opls/aa

I do this beacuse methanol is already implemented in opls force field.

My .top file is:
#include "charmm27.ff/forcefield.itp"

#include "charmm27.ff/nor-antib.itp"

#include "oplsaa.ff/forcefield.itp"

#include "oplsaa.ff/methanol.itp"

[ system ]
; Name

[ molecules ]
; Compound        #mols
MET              1000
nor-antib        1

But when I star groomp program I get this error:
"Fatal error:
Syntax error - File forcefield.itp, line 18Last line read:'[ defaults ]'
Invalid order for directive defaults

I looked at the manual and in website at
I can't fix the problem.

Could you help me?

I use gromacs  5.0.4

Best regards
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