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 szmaptk and oechem from OpenEye Scientific Software (email@example.com). If you wish to incorporate additional OpenEye functionality into software you develop, other licenses may also be required.
The license file should be in a file pointed to by the OE_LICENSE environment variable. On Windows, the environment variables can be set under the system Control Panel.
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 szmap and gameplan applications 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.
To include OpenEye libraries in a C++ program the appropriate header files must be included at compile time. All OpenEye libraries require that the openeye.h header file is included first. Then additional OpenEye libraries can be included, for example, the OEChem, Szmap TK libraries:
#include "openeye.h" #include "oechem.h" #include "oeszmap.h"
Every OpenEye library resides in its own C++ namespace. It is often useful to use the following idiom to produce shorter, more readable code:
using namespace OESzmap;
Since Szmap TK‘s objects and functions have unique names, there is little chance to have a name clash with this particular idiom.