**Note:**

! Copyright 2017 (Hiqmet Kamberaj)

!

! Calculates solvation energy of a (macro)molecule structure.

! Reference: R. Izairi and H. Kamberaj, A Comparison Study of Polar and Non-polar Contributions to Solvation Free Energy, 2017

!

! Written by H Kamberaj (moc.liamg|jarebmak.h#moc.liamg|jarebmak.h)

!

!

! This program is free software; you can redistribute it and/or modify

! it under the terms of the GNU General Public License as published by

! the Free Software Foundation; either version 1 of the License, or

! (at your option) any later version.

!

! This program is distributed in the hope that it will be useful,

! but WITHOUT ANY WARRANTY; without even the implied warranty of

! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the

! GNU General Public License for more details.

!

! You should have received a copy of the GNU General Public License

! along with this program.

!

MMGBSA: A program written in Fortran90 for calculation of different contributions to solvation free energy (download):

- The van der Waals nonpolar term
- Generalized Born approximation electrostatic term
- Polar surface term
- Nonpolar surface term;

**MMGBSA Modules:**

**mmgbsa.f90** - Main function

**defs.f90** - MMGBSA definitions of constants and program data types, which are machine dependent

**maths.f90** - Module of specific mathematical functions, which are machine dependent

**iomodule.f90** - Module of Input/Output definition functions

**msmodule.f90** - Module which includes functions for calculations of molecular surface

**vdwmodule.f90** - Module which includes functions for calculations of non-polar van der Waals contribution

**cavelecmodule.f90** - Module which includes functions for calculations of dielectric forces contribution

**gbmodule.f90** - Module which includes functions for calculations of electrostatic contribution (GB method). This module has

also implemented distance dependence solute dielectric constant function.

**Run:**

./mmgbsa.exe /databasefolder/ outputname 2 80 0 300 1.4

where:

argument 1 - Molecule dataset directory

argument 2 - Output file name + directory

argument 3 - Protein dielectric constant

argument 4 - Solvent dielectric constant

argument 5 - Ionic concentration

argument 6 - Temperature dielectric constant (in Kelvin)

argument 7 - Solvent probe radius in Angstrom

**Data sets:**