Hi Justin :
how Tsjerk said me yesterday i forgot to change the number of the
atoms in the .gro file. Now i don't have this error when i run
editconfig command.
Thanks,
Maite
On 3/14/07, Justin Lemkul <[EMAIL PROTECTED]> wrote:
> Fatal error:
> Invalid line in peptide_dppc64_water.gro for atom 20704:
> 4.72500 4.23200 12.00000
>
This looks like a box dimension line. Have you renumbered the .gro file? The
second line in the .gro file specifies the number of atoms in the file, and if
you have manually deleted water molecules, the number of atoms in the system
will be less than what you started with.
At least, that's been my experience when dealing with similar systems.
-Justin
Justin A. Lemkul
Biochemistry
Alpha Chi Sigma, AI '04
Virginia Tech
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