Sadegh: are you sure you used the same input for -ref in the original run
and the restart? Also, that your restraint mask was the same in both runs?
I'd also suggest taking a look at your -refc input... are any of the atoms
in restrained groups wrapped around PBC (i.e. not in the same image in the
unit cell) in that file?
If the issue is simply PBC wrapping during the run then that sounds like
something that should get fixed in the code at some point, esp given that
it's called a "restart" file.
On Fri, Mar 31, 2017 at 12:58 AM, Marc van der Kamp <
marcvanderkamp.gmail.com> wrote:
> Hiya,
>
> You can try reimaging your restart file (with ccptraj) before restarting.
> It may be that molecules involved in the restraint are in different
> 'images', which can lead to the behaviour you see upon restarting.
>
> Marc
>
> On 31 Mar 2017 06:23, "Sadegh Faramarzi Ganjabad" <
> safaramarziganjabad.mix.wvu.edu> wrote:
>
> > Hi Chris,
> >
> > I turned off restraints and it works! it's weird. Do you know how I can
> > restart my simulations without having to turn off restraints?
> >
> > Thanks,
> > Sadegh
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Received on Fri Mar 31 2017 - 10:00:02 PDT
