Hi everyone,
When I using NPT in my case, I want to control the pressure of a specific group during the ensemble, so I need to modify the pressure compute of this fix. However, in the compute pressure command, the specified group in the compute must be “all”. Is there any other way to change the pressure compute part of the fix NPT?
Kind regards,
MC.
Hi everyone,
When I using NPT in my case, I want to control the pressure of a specific
group during the ensemble, so I need to modify the pressure compute of this
fix. However, in the compute pressure command, the specified group in the
compute must be "all". Is there any other way to change the pressure compute
part of the fix NPT?
there is not other pressure than the global pressure.
you may be able to compute the local stress, but
pressure is global property.
axel.
More to the point, how are you thinking the
pressure of a sub-group of atoms would be calculated?
Steve