[gmx-users] peptide-membrane simulations

Justin Lemkul jalemkul at vt.edu
Wed Mar 14 21:08:30 CET 2007

> 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 A. Lemkul
Alpha Chi Sigma, AI '04
Virginia Tech

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