[gmx-users] Invalid order for directive defaults
Daniele Veclani
danieleveclani at gmail.com
Thu Dec 10 16:49:48 CET 2015
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
ff.
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
nor+met
[ 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
http://www.gromacs.org/Documentation/Errors.
I can't fix the problem.
Could you help me?
I use gromacs 5.0.4
Best regards
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