Any idea why energy deviation between successive steps become a large value during molecular dynamics simulation, when the number of steps is increased?

When using molecular dynamics simulations to study the variation of buckling strain versus aspect ratio of SWCNTs, is it necessary to keep the strain rate constant or displacement rate constant? Kindly appreciate your comments.

Someone please tell me what is the suitable module in Material Studio for molecular dynamic simulation of CNT with NVE ensemble.

Can anybody tell me what is the most suitable software for molecular dynamic simulation of CNT from SIESTA and Material Studio?