[obasekia]

Good day, for calculating Fep using the hybrid method outlined in the tutorial can i use it to calculate free energy in mutation of a residue in a protein

[oshima]

Hello, obasekia,

Yes. The hybrid topology approach in GENESIS can be applied to mutation of a residue of a protein. You can mutate a resiude by specifying the atoms in the residue in the [SELECTION] section and setting them to singleA, singleB, dualA, or dualB in the [ALCHEMY] section.

Thank you,
Hiraku Oshima

[obasekia]

Thanks