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


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Thu, 3 May 2018 12:28:01 -0400

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
>>
>>
>>
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-- 
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.