[gmx-users] problem with Lipid.itp and dppc.itp

[Derrick Guang Yuh Lee]

dear song

one other mention i forgot about, if you choose to use the new ffgmx.itp
in your top file, you are going to have to leave out the lipid.itp because
when i did it i had conflicts between the two forcefields.


 - derrick


 derrick Lee
 faculty of Science
 Memorial University of Newfoundland
 k24dgyl at mun.ca or derrickglee at hotmail.com

"a teacher is never a giver of truth - he is a guide, a pointer to the
truth that each student must find for himself. a good teacher is merely a
catalyst."
                                                              - bruce lee

On Tue, 28 Oct 2003, Yuhua Song wrote:

> Hi,
>
>
>
> I download the DPPC64.pdb, dppc.itp and lipid.itp from Peter Tieleman's group website, when I generate the *.tpr file use grompp,
> it shows the following fatal error information:
> Fatal error: Atomtype 'C' not found!
>
> I do not know what is wrong here. The following is my *.top file
>
> ; Include forcefield parameters
> #include "lipid.itp"
>
> ; Include chain topologies
> #include "dppc.itp"
>
> ; Include water topology
> #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
>
> [ system ]
> ; Name
> Pure DPPC bilayer with 64 lipids and 3846 water molecules
>
> [ molecules ]
> ; Compound        #mols
> DPPC               64
> SOL              3846
>
>
>
> If you can give me some hints about why this fatal error happened, what
> cause this, I will very appreciate.
>
> Thank you very much,
>
>
> Yuhua
>
>
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