Hi, everyone, while I am equilibrating the system, I use fix drag command (force magnitude is 1.0) to drag the crosslink to connect the graphene-shape material. However, After equilibration, I am trying to calculate the thermal boundary conductance between graphene-shape material and the crosslink. If I keep the fix drag command, will that change the complete system energy? Or, will it bring the great difference for the result if I unfix it.
As I know, the after the atom is within the range of distance you assigned, the drag force will disappear. However, there are some of the atoms inside the crosslink may not be inside the range of distance. So the fix drag command still applies on some atoms of the crosslink.
Best,
Haoxiang Huang