Implemented a thermodynamic correction for COSMO-RS
Implemented a density based state correction to the solvation free energy
Added the possibility to use existing calculations or cosmo files by using no driver (prog=NONE)
Added new Databases for TM, ORCA and gTB
Implemented a prepTM routine, omitting the need to create a control file (only needs coord now)
Added an Isodens Mode (in development). Creates an isodens cavity using TM, calculates the averaged isodens radii and uses these averaged radii to create the SMD cavity.
Implemeted a P-gTB Driver
Improved Error Handling, Bugfixes, and some parameter optimization
Implemented a thermodynamic correction for COSMO-RS
Implemented a density based state correction to the solvation free energy
Added the possibility to use existing calculations or cosmo files by using no driver (prog=NONE)
Added new Databases for TM, ORCA and gTB
Implemented a prepTM routine, omitting the need to create a control file (only needs coord now)
Added an Isodens Mode (in development). Creates an isodens cavity using TM, calculates the averaged isodens radii and uses these averaged radii to create the SMD cavity.
Implemeted a P-gTB Driver
Improved Error Handling, Bugfixes, and some parameter optimization
It's way faster now!