Hello,everyone, I’m modeling hexane friction confined in two iron oxide slabs.The hexane is dragged by slab.The C-H bond is constrained by fix/shake command. when I want to compute the temperature of hexane fluid by compute/temp profile, the number of bins becomes a problem for me. Will the accuracy of computed temperature increase with the number of bins? Any advice will be appreciated.

Hi,

In what way?

For a given simulation duration and given boxe size, increasing the number of bins leads to better spatial resolution, but also to noisier data. So you need to be more specific by what you mean by ‘accuracy’.

Simon

I want to calculate the temperature distribution of hexane in Z axis,so does the bins in X and Y direction affect temperature in Z direction? Should I only divide bins in Z direction as much as possible?

If you just want the profile along z, dont divide your system along the x and y directions.

Thanks for your reply.

Have a nice weekend!