[gmx-users] protein membrane water simulations

Antonio Sergio Kimus Braz askbraz2list at gmail.com
Wed Jan 18 23:00:30 CET 2006

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"
; 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"
#include "spc.itp"

 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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