How the electrostatic interaction is calculated in DPD simulation

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1

Dear all,

I would like to know how the electrostatic interaction is calculated in DPD simulations in Lammps.

There are some discussions on this topic (most recent one is on 2012). It is said that electrostatic interaction in DPD is calculated by ewald or PPPM method, but here the charge is treated as point charge.

There are also some publication who used modified DPD code from lammps, where the charge is modeled as a symmetric cloud around the bead center (charge smearing).

Since so far Lammps has been improved a lot, I want to know how the DPD electrostatic interaction is calculated in the current version of Lammps. Can the charge be treated as a smeared cloud?

Thanks in advance!

Best regards,

Yongbiao

2

Dear all,

    I would like to know how the electrostatic interaction is calculated
in DPD simulations in Lammps.

   There are some discussions on this topic (most recent one is on 2012).
It is said that electrostatic interaction in DPD is calculated by ewald or
PPPM method, but here the charge is treated as point charge.

   There are also some publication who used modified DPD code from lammps,
where the charge is modeled as a symmetric cloud around the bead center
(charge smearing).

   Since so far Lammps has been improved a lot, I want to know how the
DPD electrostatic interaction is calculated in the current version of
Lammps. Can the charge be treated as a smeared cloud?

​what LAMMPS can or cannot do, is all listed in the documentation. please
have a look. it is online and always up-to-date.

please keep in mind that LAMMPS is designed to be more of an MD toolkit
than an automated complete solution for specific MD simulation types, so
you'll have to look for what specific components you need for your
simulation of interest and then assemble a suitable input from them.

if you want to know which ​changes were applied and which new features
added, you can look at: LAMMPS Molecular Dynamics Simulator
or the corresponding files for the previous years.

​axel.​

3

If you use pair_style dpd with something like pair_style coul/long
and add charges to the system, the electrostatics will
simply be computed as point charges. Someone would
have to add a pair_style coul/smeared/long or something
similar to compute the short range Coulombics as
smeared charges. If you know of a person or group
that did this, tell them to contribute their code to
the LAMMPS distro. No one that I can recall
has ever contacted us with such a version.

Steve

4

Yes, I am also looking forward to finding somebody who can contribute their code.

If I find them, I would absolutely advise them to do so.

Thanks for your reply.

Yongbiao