The Szmap TK provides simple access to SZMAP functionality for calculating solvent thermodynamic properties near molecular surfaces.
To perform calculations with Szmap TK you will need to
obtain a license file for
from OpenEye, Cadence Molecular Sciences (https://www.eyesopen.com/contact).
If you wish to incorporate additional OpenEye functionality
into software you develop, other licenses may also be
The license file
should be in a file pointed to by
OE_LICENSE environment variable.
On Windows, the environment variables can be set under the system
This manual is to familiarize the user with Szmap TK functionality. It does not provide an explanation of basic OEChem classes and functions. Therefore reading the OEChem TK manual beforehand is highly recommended.
Another source of information is the “OpenEye SZMAP” manual,
which describes the
and associated utilities, along with the theory behind SZMAP.
Finally, the “OpenEye Zap” manual is a good source of information on the theory and practice of Poisson-Boltzmann calculations.