Which laptop should I buy (latest model) for working in computational physics?
For performing molecular dynamics simulation, docking, DFT and modelling etc
Unless you are working with very small molecules, you really shouldn't be trying to do MD/DFT calculations on a laptop.
The main bottleneck isn't even the CPU or the GPU, but the fact that these kind of calculations usually require dozens to hundreds of GB of RAM and are really optimised for HPC clusters. Besides, these calculations often take days or even weeks to complete, and your laptop will degrade pretty fast if you try to run such tasks as they're not meant to be used for such an intensive load.
As already answered, you should not run production calculations on your laptop. The amount of memory would be the main bottleneck. Also a workstation would probably need a large amount of memory, consider 4 to 6GB minimum per CPU for accurate calculations.
A workstation thus might work as a rapid test facility, used to check scripts and input files, or coding, but most often than not,for state of the art calculations you might need to scale up to large hpc facilities.
That said, since your aim is to run calculations, any workstation that is maxed out in memory and computational power, running Linux, and with a reliable power source can work.
Do please take into account finally that such workstation will wear rapidly out if used continuously. Indeed, when in use for calculations such machine probably becomes unresponsive for other activities.
I wouldn't buy a computer for that purpose I would rather rent a cluster through the Google Cloud Platform (GCP) or the Amazon Web Services (AWS), they are by far the cheapest options and you won't get something which is very limited and that will become obsolete very soon.
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