How can I calculate intramolecular Van der Waals energies in LAMMPS?

Hi everyone,

I believe that evdw thermo style includes intermolecular and intramolecular Van der Waals energies. I need to break down eVDW to its inter and intra components. Do you have any idea how I can do that?

Thank you,

Hi everyone,

I believe that evdw thermo style includes intermolecular and intramolecular
Van der Waals energies. I need to break down eVDW to its inter and intra
components. Do you have any idea how I can do that?

i don't think that there is any readily available feature that can do
that, but it would be rather straightforward to create a version of
compute pe/tally from the USER-TALLY package that accumulates energy
terms into two different bins, one for atoms with the same molecule
id, one for atoms with different molecule ids. of course, that would
require some C++ programming...

axel.

> Hi everyone,
>
> I believe that evdw thermo style includes intermolecular and
intramolecular
> Van der Waals energies. I need to break down eVDW to its inter and intra
> components. Do you have any idea how I can do that?

i don't think that there is any readily available feature that can do
that, but it would be rather straightforward to create a version of
compute pe/tally from the USER-TALLY package that accumulates energy
terms into two different bins, one for atoms with the same molecule
id, one for atoms with different molecule ids. of course, that would
require some C++ programming...

​FYI, i just added a compute pe/mol/tally that collects global inter- and
intra-molecula​r energies (evdwl and ecoul) separately and included it into
my LAMMPS-ICMS branch.
https://sites.google.com/site/akohlmey/software/lammps-icms

i expect that this feature will eventually make it into upstream LAMMPS,
but not likely over the next 2-3 of weeks.

axel.