Dear All,

In the script it shows that the trajectory was saved every 50 steps. My question is how often we should save the trajectory for diffusion coefficient calculation of TIP3 water. Is there any rule or something?

What is more, I understand that only the linear part of MSD should be used for diffusion coefficient calculation. However, is there any recommend value of ncors to calculate the diffusion of water base on your experience?

Thanks,
Leo