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prasad matukumilli's blog

is it possible to control the behavior of the phonons..?

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

Angle term in Modified Morse potential

Can any body give me source links to the basic formulation of the angle term of Modified Morse Potential, which gives the bond energy due to bond angle bending.

Angle term of the Modified Morse Potential is provided through the below paper.

How to develope a new potential function.

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

Thermostating only a few atoms in MD

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.

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