[gmx-users] peptide-membrane simulations

[Justin Lemkul]

> 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