[gmx-users] simulation popc

[Zoltan Varga]

Hello,

I think you got that error message because in the lipid.itp the interaction parameters between the lipid atoms and the gromos atoms are from the ffgmxnb.itp (see the begining of lipid.itp). But for you it is irrelevant, because you  have only  POPC and water in your system.  (so the line  #include "ffG43a1.itp" in your top file is wrong in one hand and not necessary on the other hand)

Zoltan 

Itamar Kass <ikass at uq.edu.au> wrote: Shalom Pragya,

I wonder if the 'grompp' program finished properly after it gives you 
this message? If not, please send the command you used and the output 
you got from it.


Best,
Itamar

pragya chohan wrote:
> hi i m pragya, i found this article .... i used ffG43a1 and got this 
> error when ran grompp:
> Atomtype 'CA' not found! . i m using popc128a.pdb from tieleman site and 
> m using "lipid.itp"
>  
> #include "ffG43a1.itp"
> #include "lipid.itp"
> #include "popc.itp"
> #ifdef FLEX_SPC
> #include "flexspc.itp"
> #else
> #include "spc.itp"
> #endif
> #ifdef POSRES_WATER
> ; Position restraint for each water oxygen
> [ position_restraints ]
> ;  i funct       fcx        fcy        fcz
>    1    1       1000       1000       1000
> #endif
> ; Include generic topology for ions
> #include "ions.itp"
> [ system ]
> ; Name
> Pure DPPC bilayer with 128 lipids and 3655 water molecules
> [ molecules ]
> ; Compound        #mols
> POPC              128
> SOL               2460
> ------------------------------------------------------------------------
> 
> 
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-- 
"Prediction is very difficult, especially about the future" - Niels Bohr

===========================================
| Itamar Kass, Ph.D.
| Postdoctoral Research Fellow
|
| Molecular Dynamics Group
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| Tel: +61 7 3365 9922
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| E-mail: ikass at uq.edu.au
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