We have covered this before.

Sadly, GPUs are less suited than you might imagine. Their architecture is significantly different, and is optimised purely for graphics.

The killer, though, is the floating point handling. For graphics, fast is more important than right, so they often use faster, less precise algorithms. You can imagine what this would do to a molecular simulation!

GPUs may reach the point where this is both possible and practical, but for now it is neither.

Good luck with your computing studies.