Hi everyone,
My simulation is about graphene/polymer nanocomposite. Firstly, I want to avoid the residual stress in polymer (group polymer), so I need fix npt to barostate the system. My question is how to barostate the group polymer in the system, rather than the group all? Is there any fix command which can set value of specified group?
Kind regards,
MC.
Hi everyone,
My simulation is about graphene/polymer nanocomposite. Firstly, I want to
avoid the residual stress in polymer (group polymer), so I need fix npt to
barostate the system. My question is how to barostate the group polymer in
the system, rather than the group all? Is there any fix command which can
set value of specified group?
why don't you exclude the (internal) graphene part from the force
(and stress tensor) calculation entirely using neigh_modify exclude.
you probably also want to use the dilate partial option to fix npt
and apply it only to the mobile parts of the system.
axel.