Temperature and pressure control

MDWeb
1

My question is regarding the simultaneous control of temperature and pressure.

(a) To control the temperature a re-scale of particle velocities is needed and,
(b) To control the pressure the volume (particle positons) re-scale is needed (which I believe implies on particle velocities).

(Question) Is there a specif combination of thermostat and barostat we should avoid? I mean since the thermostat will control the velocity and the barostat as well (in this case indirectly controlling the particle positions).

Thank you

2

Hi,

pressure control is done adjusting the size of the unit cell and rescaling atomic coordinates (see https://www.ks.uiuc.edu/Research/namd/2.9/ug/node37.html). So no clash with temperature control, which re-scales velocities.