Dear Ruturaj,

It is generally unadvisable to run MD runs on a laptop, even if it has a dedicated GPU. Keep in mind that hardware temperature can reach high values, which also affect performance

With that said there are three main factors that account for MD performance:

1. CPU/GPU tradeoff (meaning you need a both powerful GPU and CPU that can keep up)

2. System size

3. Software

Thus, without info on system size it is quite difficult to give you a proper estimate.

Regards

Adding to what Fernando Prieto-Martínez and Alexander Jussupow

https://ambermd.org/gpus16/benchmarks.htm

This one is a more average speed for most of the simulation software.

Also, in the 4Gb GPU (especially in windows and on a laptop) the display and simple functions are already eating your GPU performance.

To give you a perspective, for assuming you are running an average protein with 200-300 amino acids with a decent water box (close to 40,000-60,000 atoms) then the speed 4 Core + 1 GPU will give approximately ~4-5ns per day. Which will take 20-30 days based on how much the laptop is used for other works. Because it needs to use 100% CPU+GPU. And as mentioned by others, the laptop will get damaged.

Ok That's very useful information you all shared. Thank you so much