Can lammps compute the energy of each molecules in certain group?

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1

Dear Lammps users/developers,

Now, I want to get the total interaction energy of a certain molecule with all the molecules of a certain group. For example, if there is some H2O and some CH3COOH molecules in my system, I want to compute the total interaction energy of each H2O molecules with all the other CH3COOH molecules. Can LAMMPS do this?

Thanks!

Deng Chao

2

Dear Lammps users/developers,

  Now, I want to get the total interaction energy of a certain molecule with
all the molecules of a certain group. For example, if there is some H2O and
some CH3COOH molecules in my system, I want to compute the total interaction
energy of each H2O molecules with all the other CH3COOH molecules. Can
LAMMPS do this?

technically, yes. it is not going to be very practical, it will
require some creative scripting and programming and it will be rather
slow unless you are willing to make some compromise in terms of
accuracy, e.g. by using cutoff coulomb instead of coulomb with kspace
(which may or may not make a big difference).

you can look at using compute group/group or use rerun multiple times
while turning off unwanted interactions or write a custom tally
compute like others in the USER-TALLY package.

axel