[ase-users] Question about Constant temperature MD to melt the nanotube

[Hind Almisbahi]

Thank you for your reply. Yes I read in the documentation of EMT that C
calculations are just for fun, so I do the simulation also on HOTBIT
caculator but I got negative potential energy and the movei of the
trajectory was similar to that of EMT. Do you think that I need to use
velocityVerlet with NVTBerendsen, for example I attach velocity Verlet to
NVTBerendsen to work only one step, do you think it is true to do this?

On Tue, Apr 16, 2013 at 1:22 AM, Ask Hjorth Larsen <asklarsen at gmail.com>wrote:

> Dear Hind Almisbahi
>
> 2013/4/15 Hind Almisbahi <halmisbahi at kau.edu.sa>:
> > Dear All
> >
> > I am new to ASE. I went through the tutorials and I am trying to make the
> > same as the example of  melting a chunck of copper as in this link
> > (https://wiki.fysik.dtu.dk/ase/tutorials/md/md.html) under the constant
> > temperature MD. I am trying to see the melting point of the nanotube so I
> > wrote the following script:
> >
> > ***************************
> > from ase.structure import nanotube
> > from ase.calculators.emt import EMT
> (...)
>
> The C potential was never meant to work well.  It's there so that one
> can run *something* (e.g. for testing).  Please see the documentation
> for the EMT calculator:
>
>   https://wiki.fysik.dtu.dk/ase/ase/calculators/emt.html
>
> Regards
> Ask
>



-- 
Best Regards,
Hind Almisbahi
Lecturer
IT department
Faculty of Computing and Information Technology
King Abdulaziz University
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