Saturday, August 31, 2013

The Polarity and Solvation option in MolCalc

+Maher Channir, under the capable supervision of MolCalc designer +Jimmy Charnley Kromann, has added a great new feature to the Molecule Calculator, shown in the video below.

Some technical stuff
The solvation energy, molecular surface area, and dipole are computed using the PM3/PCM interface recently implemented in GAMESS by +Casper Steinmann.  The displayed surface, which is slightly different than that used by GAMESS, is computed by JSmol, which also computes the eletrostatic potential based on charges computed by OpenBabel when making a mol2 file.

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