[gmx-users] Heating a wall adjacent to the fluid

Rahul Chatterjee rahulchat21 at gmail.com
Fri Feb 20 12:11:30 CET 2015

I have been trying to simulate a fluid over a heated substrate. I either
need to freeze or restrain the particles on the substrate in order to make
them behave as rigid wall.However, this would not allow me to have a
thermostat declared for the wall particles and coupling them to thermostats
like berendsen and v-rescale. On the other hand, if I apply the thermostat
and do not freeze the wall particles they vibrate according to the
temperature specified and hence randomly gets arranged within the
simulation box behaving like a fluid rather than a heated substrate. Can
someone please suggest me how to simulate hot surfaces using gromacs?
Thanks in advance.

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