[gmx-users] Computing the "energy of interaction"
Golshan Hejazi
golshan.hejazi at yahoo.com
Tue Dec 10 18:26:54 CET 2013
I have a paracetamol crystal and I would like to estimate the paracetamol/paracetamol energy of interaction per unitcell.
To do this I am doing the following:
Energy of interaction of paracetamols per unitcell=
Total energy of a unitcell - (Energy of a molecule in the unitcell* number of the molecules in the unitcell)
Energy of interaction of paracetamols per unitcell= Term1 + Term2
How to compute Term1:
Took a crystal slab. Compute the total energy(using steepest decent) and divide it by the number of unitcells. The results is: -2443.29 kj/mol
How to compute Term2:
number of the molecules in the unitcell is 4. Energy of a single molecule in vacuum is 490.20 kj/mol
Therefore:
Energy of interaction of paracetamols per unitcell= -2443.29 kj/mol-(-490.20*4) kj/mol= -482.378 kj/mol
Which is more than a covalent bond!
Could you please help me to figure out what is going wrong?
Thanks
G.
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