[gmx-users] peptide-membrane simulations
lopezmai at gmail.com
Thu Mar 15 13:48:12 CET 2007
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
On 3/14/07, Justin Lemkul <jalemkul at vt.edu> 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 A. Lemkul
> Alpha Chi Sigma, AI '04
> Virginia Tech
> gmx-users mailing list gmx-users at gromacs.org
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
More information about the gromacs.org_gmx-users