[gmx-users] Starting a simulation of a peptide lipid bilayer

Tsjerk Wassenaar tsjerkw at gmail.com
Thu Apr 26 08:38:47 CEST 2007

Hi Nur,

If you'd searched for "defaults directive" and included my name ;) you'd found:


By the way, it's ffgmx not ffgnx/ffgnv.



On 4/26/07, nur avneet <nuravneet at yahoo.co.in> wrote:
> Dear all
> I am sorry...but i tried all suggestions to start the run of the lipid
> bilayre...but failed.
> i looked into the mailing list and found some options. one of the mail said
> to remove the 1 from the [defaults]   1   1, column in the lipid.itp, but as
> i do say it gives an error saying "Atomtype CA not found"
> Another mail says to copy the lipid.itp file to the ffgnx.itp file, but that
> too does not work. I added the line include "lipid.itp"...in the ffgnx.itp
> file but it gave the same error ie "found a second defaults directive.." and
> again if i remove the 1 it says atom CA not found.
> I also tried copying the contents of the lipid.itp file to the ffgnv.itp
> file but the same error persisits...
> I am sorry for bothering you with a problem thats been discussed so many
> times but i am helpless...
> Please guide me
> regrads
> nur
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Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
F: +31-30-2537623

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