Jyoti Sankar Prusty You have to do through AMBER, GROMACS, DS(Discovery studio CDOCKER), Schrodinger PRIME, NAMD etc.

Why not start with some googling? for example http://ambermd.org/tutorials/advanced/tutorial3/

Jyoti Sankar Prusty You may try with g_mmpbsa.

https://rashmikumari.github.io/g_mmpbsa/Tutorial.html

Or

MM-PBSA and MM-GBSA methods in AMBER.

https://ambermd.org/tutorials/advanced/tutorial3/py_script/section2.php

try gmx_MMPBSA

https://valdes-tresanco-ms.github.io/gmx_MMPBSA/dev/getting-started/