tkrish's blog

energy deviation in MDS

Submitted by tkrish on Fri, 10/22/2010 - 09:07

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

Molecular dynamic simulations for carbon nanotubes

Submitted by tkrish on Tue, 03/31/2009 - 04:19

research

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.