Excluding sellected particles

Submitted by ZYan on Mon, 09/08/2014 - 12:09

Dear colleagues,
Do you know if it is possible to exclude ( or disable) those particles (i.e. particles in a sellected cube) from the calculation. Thank you in advace for your
help.
Cheers
ZYan

Forums:

aaigner's picture

aaigner | Thu, 09/11/2014 - 12:38

Hi ZYan!

It depends on what you exactly intend to do...

  • Exclude the particles from the integration. That is possible. Every fix has one argument group. In case of nve/sphere you usally use all. If you create a new group excluding those from your cube and use it for the integration, the particles will contribute to the force calculation, but they won't move.
  • To exclude the particles from the force calculation take a look on the pair_coeff command.

Both approaches need the information before the run-command. I do not know if there is a straight forward way to exclude particles from calculation during runtime.

Cheers
Andreas