[gmx-users] protein membrane water simulations

[Antonio Sergio Kimus Braz]

Hi all


 I work in a molecular dynamic system : membrane carrier in a lipid bilayer
(pope) + water


 the protein was insert in pope lipid bilayer ...


 but now I have problems with in execute *grompp*


 I dowload e put correct :


 pope.pdb and pope.itp


 and Ii include the files


 *lipid.itp, ffgmx.itp ffgmxnb.itp and ffgmxbon.itp*


 I use gromacs 3.3 with (GROMOS96 43a1 force field)


 My top file have :


 ; Include forcefield parameters
#include "ffG43a1.itp"
and...
; topology for a pure POPE bilayer with 56 lipids and 8213 SPC water
; molecules

#include "ffgmx.itp"
#include "lipid.itp"
#include "pope.itp"

#ifdef FLEX_SPC
#include "flexspc.itp"
#else
#include "spc.itp"
#endif


 and when i run grompp i have thsi message error



 *Program grompp, VERSION 3.3*

*Source code file: topio.c, line: 385*


 *Fatal error:*

*Invalid order for directive defaults, file ""ffgmx.itp"", line 4*



 But I can not find error in this file in that line


 ffgmx.itp :


 *#define _FF_GROMACS**#define _FF_GROMACS1*
*[ defaults ]**; nbfunc        comb-rule       gen-pairs       fudgeLJ fudgeQQ*
  *1             1               no              1.0     1.0*
*#include "ffgmxnb.itp"**#include "ffgmxbon.itp"*

the error is line 4 : [ defaults ]





 Some one can help me ?


 Thanks !


 Antonio Sérgio Kimus Braz
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