Dear Sir or Madam:
When we exported vdW energy using script, the energy is expressed in Kcal/mol in Materials Studio. In my present work, there are nanparticle 1 (0.1 mol) and nanoparticle 2 (0.2 mol) in the system, the total vdW energy of the two nanoparticles, the vdW energy of each nanoparticle were output repectively, denoted as E(1+2), E1 and E2. Therefore, the interaction vdW energy between the two nanoparticle should be calculated as Einteraction=(0.1+0.2)* E(1+2)-0.1*E1-0.2*E2 (kcal) or just Einteraction=E(1+2)-E1-E2 (kcal/mol)?
(These two different calculation method, leading to different unit.)
Thanks a lot in advance!
Best regards,
Wesley
When we exported vdW energy using script, the energy is expressed in Kcal/mol in Materials Studio. In my present work, there are nanparticle 1 (0.1 mol) and nanoparticle 2 (0.2 mol) in the system, the total vdW energy of the two nanoparticles, the vdW energy of each nanoparticle were output repectively, denoted as E(1+2), E1 and E2. Therefore, the interaction vdW energy between the two nanoparticle should be calculated as Einteraction=(0.1+0.2)* E(1+2)-0.1*E1-0.2*E2 (kcal) or just Einteraction=E(1+2)-E1-E2 (kcal/mol)?
(These two different calculation method, leading to different unit.)
Thanks a lot in advance!
Best regards,
Wesley
