Dear all,

Hope you are having a great day.

Generally, I understand that in Forcite, diffusivity is calculated by performing an MD simulation and then analyzing the MSD. The MSD output is typically for a single atom set, but I would like to inquire whether it is possible to calculate it separately for two atom sets, as shown in the image below.

For more detailed information, I have attached the DOI of the reference paper: https://doi.org/10.1021/acs.jpclett.3c01453

Thank you for your assistance, as always.

Best regards,
Rakhoon Choi