[gmx-users] Re: surface tension-crash at step 0
katesedate at gmail.com
Fri Apr 5 16:46:18 CEST 2013
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
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