[gmx-users] Invalid order for directive defaults

[Myunggi Yi]

Dear gromca users,

I'm a new user of gromacs.
I'm trying to run energy minimization on the system of a short peptide and a
lipid bilayer.
The following is my top file.

++++++++++++++++++++
;
#include "ffgmx.itp"
#include "../lipid.popc.itp"
#include "popc.itp"
#include "pro.itp"
#include "ions.itp"
#include "spc.itp"


[ system ]
; name
Fusion peptide on POPC

[ molecules ]
; name  number
Protein 1
POPC    128
Na      2
SOL     3655
+++++++++++++++++++



And I copied em.mdp with a little modification from the tutorial.



+++++++++++++++++++
;   User spoel (236)
;   Wed Nov  3 17:12:44 1993
;   Input file
;
cpp                 =  cpp
define              =  -DPOSRES
constraints         =  none
integrator          =  steep
nsteps              =  100
;
;   Energy minimizing stuff
;
emtol               =  2000
emstep              =  0.01

nstcomm             =  1
ns_type             =  grid
rlist               =  1
rcoulomb            =  1.0
rvdw                =  1.0
Tcoupl              =  no
Pcoupl              =  no
gen_vel             =  no
++++++++++++++++++


After runing grompp I've got the following error message.


++++++++++++++++++++++
Program grompp, VERSION 3.3.1
Source code file: topio.c, line: 388

Fatal error:
Invalid order for directive defaults, file
""/panfs/storage.local/scs/home/myunggi/gromacs-openmpi/share/gromacs/top/ffgmx.itp"",
line 4
++++++++++++++++++++

I think I have only one [ defaults ] section.
Does Anybody have an idea? What is wrong?

Have a great day.


-- 
Best wishes,

MYUNGGI YI
==================================
KLB 419
Institute of Molecular Biophysics
Florida State University
Tallahassee, FL 32306

Office: (850) 645-1334
http://www.scs.fsu.edu/~myunggi
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20080111/0e299745/attachment.html>