Hello,

I am simulating a system containing several thousand fixed atoms that apply confinement to a polymer. Now I have the problem that the required CPU-time is extremley large, even when using very few free atoms. My guess is that Discover (and probably also Forcite) calculates the interactions among the fixed atoms without moving them. This, however, causes unnecessary huge calculation times since the largest amount of atoms is made up of fixed atoms for which the calculated forces are useless...

Is there any way to turn off the calculation among fixed atoms?

M. Brodeck