From: Zhao Lina (lordlnzhao_at_gmail.com)
Date: Mon Apr 01 2013 - 22:09:28 CDT
Hi Axel,
So nice can receive suggestions from you in time! Thanks a lot for your
warm-hearted!
It seems a big issue... I will reconsider my project.
Best regards,
Lina
2013/4/1 Axel Kohlmeyer <akohlmey_at_gmail.com>
> hi lina,
>
> please always include the mailing list in your responses (click on
> reply-to: all). this way other people with the same question can see
> how your issue is been resolved and don't have to ask again. thanks.
>
> On Mon, Apr 1, 2013 at 11:14 AM, Zhao Lina <lordlnzhao_at_gmail.com> wrote:
> > Hi Axel,
> >
> > Thank you very much for your quick response!
> > You mean I have to add Sutton-Chen potential part into the source code of
> > NAMD, and rebuild it?
>
> yes.
>
> > Can you kindly support more details?
>
> there are too many to name. i can't describe the structure of the NAMD
> code quickly in an e-mail. you have to read and understand it. sorry.
>
> sutton-chen is a manybody potential and because of that you'd have to
> make some significant modifications since NAMD as such only supports
> pairwise additive potentials. that is why you would need to understand
> the flow of control and how it is implemented using charm++ as
> parallel computation infrastructure.
>
> it would be simpler to use an MD code that has it already implemented
> (GULP?) or adjust a code that has a similar potential implemented (if
> i remember correctly, the EAM implementation in LAMMPS is a superset
> of sutton-chen).
>
> axel.
>
> > Thanks for your helpful suggestions in advance!
> >
> > Best regards,
> > Lina
> >
> >
> > 2013/4/1 Axel Kohlmeyer <akohlmey_at_gmail.com>
> >>
> >> On Mon, Apr 1, 2013 at 10:30 AM, Zhao Lina <lordlnzhao_at_gmail.com>
> wrote:
> >> > Dear all,
> >> >
> >> > How to include Sutton-Chen potential in the NAMD calculation?
> >>
> >> with a text editor, a c++ compiler and a dose of charm++ knowledge. ;-)
> >>
> >> >
> >> > Thank you!
> >> >
> >> > Lina
> >>
> >>
> >>
> >> --
> >> Dr. Axel Kohlmeyer akohlmey_at_gmail.com http://goo.gl/1wk0
> >> International Centre for Theoretical Physics, Trieste. Italy.
> >
> >
>
>
>
> --
> Dr. Axel Kohlmeyer akohlmey_at_gmail.com http://goo.gl/1wk0
> International Centre for Theoretical Physics, Trieste. Italy.
>
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