Possibility to just send certain atoms

38 views

Skip to first unread message

Nicolas Künzel

unread,

Sep 7, 2017, 11:59:34 AM9/7/17

to ipi-users

Hi,

I wanted to ask if there is a possibility to just send the positions of certain atoms to the client code. I guess not since there is no "index" specification or smth for ffsocket and forces?
Would be nice when applying an external force on just some atoms (like a harmonic restraint). Then one doesn't need to send all positions.

Kind regards
Nicolas

Michele Ceriotti

unread,

Sep 7, 2017, 5:54:01 PM9/7/17

to ipi-users

Interestingly, Mariana Rossi is preparing to merge precisely this feature in the very near future.