[gmx-users] how to write the correct top file for membrane protein system?

liang petrucci123 at vip.sina.com
Sun Nov 25 05:07:21 CET 2007

Dear User,

i try to perform simulation on membrane protein ( proterin + DPPC ).
And i use OPLS for protein, Berger force field for DPPC. 
But after i construct this system, i cannot obtain tpr file by using grompp.

Here is my topol.top :

; protein
#include "ffoplsaa.itp"
#include "protein-opls.itp"

; membrane
#include "ffgmx.itp"
#include "lipid.itp"
#include "dppc.itp"

; Include water topology
#include "spc.itp"

[ system ]
; name
Membrane in water

[ molecules ]
; name  number
Protein        1
DPPC      123
SOL     14189

here is the result:
Fatal error:
Invalid order for directive defaults, file ""/home/gmx331/share/gromacs/top/ffgmx.itp"", line 4

Could you please give me some suggestion?  i appreciate your help.

Thanks so much!
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