[DFTB-Plus-User] Molecules being separated during MD

[Sharma SRK Chaitanya Yamijala]

Dear Ben,

Thank you for this point and for your time. I will also give a try in the
way you mentioned.

Thanking you,
Sincerely,
Sharma.





--------------------------------------------------------------------
Sharma
http://www.chem.rochester.edu/groups/huo/people/


On Mon, Aug 1, 2016 at 5:01 PM, Ben Hourahine <
benjamin.hourahine at strath.ac.uk> wrote:

> Hello Sharma,
>
> the initial geometry in input.xyz does not seem to have been optimised
> for the DFTB3 model. So one possibility is that it is the energy stored
> in the structure coming out during the MD run. I'll start it off from a
> relaxed geometry and see what happens.
>
> Regards
>
> Ben
>
> On 25/07/16 16:26, Sharma SRK Chaitanya Yamijala wrote:
> > Dear DFTB members,
> >
> > I ran an NVT MD simulation (with Nose-Hover thermostat) of a fullerene
> and
> > oligothiophene monomer with a 0.1 fs time step and for a total simulation
> > time of 30 ps (attached file is for 3 ps). I observed that the molecules
> > are moving apart from each other after 2 ps or so. Similar simulation
> with
> > CP2K didn't show this behavior. Could you please suggest any changes in
> my
> > input file to avoid this behavior?
> >
> > Thanking you,
> > Sincerely,
> > Sharma.
> >
> >
> > --------------------------------------------------------------------
> > Sharma
> > http://www.chem.rochester.edu/groups/huo/people/
> >
> >
> >
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>
> --
>
>       Dr. B. Hourahine, SUPA, Department of Physics,
>     University of Strathclyde, John Anderson Building,
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>     +44 141 548 2325, benjamin.hourahine at strath.ac.uk
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