prasad matukumilli's blog

Please share some views on manipulation or controlling the behavior of the phonons. How can we make it possible.?

How to develope a new potential function.

For instance, if I want to study a new material system by classical MD, for which the existing potential force fields are not suitable.

I would like to know the standard procedure, how to use the first principle studies/ experimental data and how to select the basic functions...from the experts in this area.

Prasad MVD

I am trying to apply Berendsen thermostat for CNT. When I choose to leave one third of the tube atoms to evolve freely with out distrubing the momentum, I am unable to acheive the target temperature and further temperature increases gradually over the whole simulation run (even with a thermostat parameter equals to the timestep i.e., like a simple scaling). How it is possible to acheive target temperature,by scaling only a part of atoms, using some scaling value which should actually scales all the atoms momenta.