From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Mon Apr 01 2013 - 04:30:19 CDT
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?
> 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
> Thanks for your helpful suggestions in advance!
> Best regards,
> 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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