Thanks for comment. I agree with you on the examination of other conservation laws. Actually the conservation of translational momentum was also investigated in the discussion section of our paper. It may slow down the MD simulation.

Thanks for comment. There are different kinds of energy such as strain energy, sound energy, heat energy. But they are defined in macro scale of continuum mechanics. In the scale of molecular dynamics, the internal energy of the system can be classified into potential energy and kinetic energy. The point is that the change of internal energy should equal the external work during any process, otherwise energy conservation will not be violated. The deformation application in MD is an actually an artificial implementation of the configuration and/or DOFs. It is therefore necessary to check the energy conservation in the deformation process.

Thanks for elucidating this fundamental problem. This reminds me that other conservation laws should also be evaluated during the deformation process, e.g. total momentum and angular momentum. However, this may slow down the MD simulation.

Hello Yang,

There are several kinds of energy (strain energy, sound energy, kinetic energy, heat energy, electrical energy; ..). The disappearance of an energy can produce another form of energy like a stopped (barrier) moving object with a kinetic energy will generate a calorific energy due to strains from internal forces where the object is found hot with a zero velocity. This means that the mechanical energy is conserved and the initial energy is transformed. But it is important to include in the energy conservation principle all the intervening forms of energy.

Moussaoui