[gmx-users] Re: Invalid order for directive defaults

[Myunggi Yi]

I solved the problem.
I found one more "ffgmx.itp" in my pro.itp.



On Jan 11, 2008 12:29 PM, Myunggi Yi <myunggi at gmail.com> wrote:

> 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 <http://www.scs.fsu.edu/%7Emyunggi>




-- 
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
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