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

Justin Lemkul jalemkul at vt.edu
Fri Feb 20 14:47:28 CET 2015

On 2/20/15 6:11 AM, Rahul Chatterjee wrote:
> Hello,
> 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?

A position restraint on each particle, either in absolute coordinates or as a 
flat-bottom restraint, would probably be the only way to do this.  Freezing, as 
you noted, means they are literally fixed and have no velocity, thus no 
temperature.  Depending on how "hot" the particles are, you may have to have a 
pretty stiff restraint, so I don't know necessarily what that accomplishes.



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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