COSMO-SMD Initialization (regarding solvent accessible surface area)


Click here for full thread
Forum Vet
5:06:59 AM PST - Thu, Feb 2nd 2017
After applying all the patches except the two for the installations under other operating systems, the py output of the last step initialization becomes:



        internal energy in solvent   ... =      -248.3034894293
...




The calculation is based on the input provided here. Has it been changed?