[gmx-users] Error in md simulation
Gonzalez Fernandez, Cristina
cristina.gonzalezfdez at unican.es
Thu May 31 09:52:06 CEST 2018
I don't have found any message about this error. Maybe someone asked about it but I don't found it, this is why I have asked.
Do you know how to solve my question?
De: gromacs.org_gmx-users-bounces at maillist.sys.kth.se [mailto:gromacs.org_gmx-users-bounces at maillist.sys.kth.se] En nombre de Mark Abraham
Enviado el: jueves, 31 de mayo de 2018 9:35
Para: gmx-users at gromacs.org
CC: gromacs.org_gmx-users at maillist.sys.kth.se
Asunto: Re: [gmx-users] Error in md simulation
Isn't there earlier messages telling you which atoms and names don't match?
On Thu, May 31, 2018 at 9:28 AM Gonzalez Fernandez, Cristina < cristina.gonzalezfdez at unican.es> wrote:
> Dear Gromacs users,
> I am trying to perform a simulation, and this error apperars:
> "131 non-matching atom names. Atom names from .top will be used, atom
> names from .gro will be ignored"
> However, I have checked the name of the atoms (atom column) in [atoms]
> of .top and they are the same as the atoms name in the second column
> of the .gro file.
> Does anyone know how to solve it?
> Any help will highly been appreciated.
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