Hi,

I tried to use the NPT ensemble in Forcite (Materials Studio 5.5) and calculate the cell parameters of polymer crystals. However, I found the angles (alpha, beta, gamma) of the simulation box didn't change with change of volume. I already unchecked "Fix Lengths" and "Fix Angles" in the contraints.

By the way, I have tried similar works in Discover before, and it worked pretty well. Do I need to change other settings or commands in Forcite?

Any comment is welcome. Thank you so mcuh.

With regards,

Yao-Tsung Fu