My trajectory is summarized as follows. (Materials Studio 5.5)

1. Amorphous Cell Construction w/PBC (binary mixture : one polymer and 20 solvent)

2. NVT 1000ps (produce 1000frame)

3. Forcite/Calculation/Cohesive Energy Density

Many papers calculated the mixing energy of the binary system by using cohesive energy densities (CED) or solubilities :

for example : S.S.Jawalkar et al, J. Phys. Chem. B 2007, 111, 2431-2439

However, I can get only the mixing term CED (the third term of right-hand side) using Forcite/Calculation/CED method.

I would like to calculate cohesive energy densities of the two pure terms for each frame.

Help me please.

Kind regards,

Suk Yung Oh