LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
Re: [lammps-users] Obtaining interaction energy between given particles
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Re: [lammps-users] Obtaining interaction energy between given particles


From: Steve Plimpton <sjplimp@...24...>
Date: Thu, 10 May 2018 07:05:37 -0600

If compute group/group calculates what you want
then you can use its output in various ways.

Steve

On Thu, May 3, 2018 at 11:52 PM, Robert Brown <mm229196@...7278...> wrote:
It is an interesting topic.
So, now I should ask Axel and other experts, what's the convenient way to print out properties related to the interaction between a certain chunk of particles?


Robert


On Thu, May 3, 2018 at 8:58 PM, Axel Kohlmeyer <akohlmey@...24...> wrote:
On Thu, May 3, 2018 at 9:53 AM, Stefan Paquay <stefanpaquay@...24...> wrote:
> If you need to get a  partial energy from a trajectory, it is probably best
> to use a combo of dump and rerun. Generate the trajectory, then rerun it but
> only define the pair forces you are interested in and then use compute pe.

there also is compute group/group

axel.
>
> On Thu, May 3, 2018 at 7:57 AM, Lu Wang <mm229196@...7278...> wrote:
>>
>> Hi researchers
>>
>> In my work, I intend to calculate interaction energy (vdw, coul) between a
>> given set of atoms, say, water's oxygen and carboxylic's hydrogen.
>>
>> Is there any command to output such quantity?
>>
>> Many thanks in advance
>>
>>
>>
>> ------------------------------------------------------------------------------
>> Check out the vibrant tech community on one of the world's most
>> engaging tech sites, Slashdot.org! http://sdm.link/slashdot
>> _______________________________________________
>> lammps-users mailing list
>> lammps-users@...655....net
>> https://lists.sourceforge.net/lists/listinfo/lammps-users
>>
>
>
> ------------------------------------------------------------------------------
> Check out the vibrant tech community on one of the world's most
> engaging tech sites, Slashdot.org! http://sdm.link/slashdot
> _______________________________________________
> lammps-users mailing list
> lammps-users@...655....net
> https://lists.sourceforge.net/lists/listinfo/lammps-users
>



--
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.


------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot
_______________________________________________
lammps-users mailing list
lammps-users@...6297....sourceforge.net
https://lists.sourceforge.net/lists/listinfo/lammps-users