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: Stefan Paquay <stefanpaquay@...24...>
Date: Thu, 3 May 2018 09:53:58 -0400

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.

On Thu, May 3, 2018 at 7:57 AM, Lu Wang <mm229196@...7214...78...> 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@...6297....sourceforge.net
https://lists.sourceforge.net/lists/listinfo/lammps-users