[gmx-users] Re: surface tension-crash at step 0

[Elisabeth]

Hi Vitaly,

To get surface tension one needs to extend Z to get a surface. From bulk it
is not possible to create a surface.

My problem is NVT crashes at step 0 and no energies or any other output
file is written...


On 5 April 2013 10:25, Dr. Vitaly Chaban <vvchaban at gmail.com> wrote:

> > Hi all,
> >
> > I have problem ruunning NVT with Z direction extended to get surface
> > tension of a polymer packed in a cell. I tried the same procedure for an
> > alkane and NVT works well however for the polymer the run crashes at the
> > very first step..
> >
> > Doe anyone have clue what wrong could be? Many thanks.
> >
> > starting mdrun 'Polymer'
> > 10000000 steps,  10000.0 ps.
> > step 0
> > [node6:14338] *** Process received signal ***
> >
>
>
>
>  Hmmm. Is it not easier to get surface tension from bulk simulation??
>
> On your error, I believe you broke some bond when extending your box in Z
> direction. Check energies at step 0 to be completely sure.
>
> Dr. Vitaly Chaban
> --
> gmx-users mailing list    gmx-users at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-users
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> * 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/Support/Mailing_Lists
>