Hydrogen bonds in MarvinSketch

User 6c31933a46

25-09-2007 20:15:52

I am with a co-crystal where the molecules are hydrogen bonded,

so that I would like to know whether there is any way to indicate that, in

order to calculate the polarizability of this system.

User 851ac690a0

24-10-2007 10:30:33


We can calculate the polarizability of a single molecule only. (see example below)

Principal components of the polarizability tensor and the avarage molecular polarizability calculated according to this reference:

Piet Th. van Duijnen.; Swart, M.: J.Phys.Chem. A, 1998, 102, 2399

Unfortunately we can not calculate the polarizability of a molecular system at this time. We will implement a method for calculating polarizability of molecular cluster in the near future.