I have to study electron and proton transfer in a protein. I was thinking of using QM/MM. Would a system with 7GB memory, intel core i5 be sufficient for such simulations?
Dear Raag, it should be sufficient in the case of use of workstation MM software like Gaussian. The attached paper could be of interest for you. Gianluca
Well, folks were doing such studies before the i-series processor was invented, and when 2 GB was a ton of ram, so yes, it would be sufficient. Would it be OPTIMAL? It's not a bad system, but it's not a great system (also, how do you manage 7 GB of ram? I've seen 3, but never 7, allowed on motherboards).
Mostly, it'll come down to how long you're willing to wait for your answer. If you have free access to the needed software, give it a try and see what happens. Many schools have computational resource centers you can rent time on if your personal computer turns out to be too slow for your liking.
Is this notebook? I don't think that i-series are for the heavy duty load. There are XEON for this. Also depends on which soft you want to use, and which DFT flavor and detail you want to go into.. After all, to answer your question, the specs you provided are not good enough. Either it will crash or you will wait forever to get some good numbers or you just fry the machine. You can try tho. on the other hand, if the money is the issue, you can get quite good spec work station for 3 - 4k euros with 12-16 cores, 64GB ram and some 256GB SSD.
I have two PC with 8GB ram and 4th generation core i5. they do basic calculations well, it takes from seconds to few days to complete the calculation.
for large system or large basis set it will consume a lot of time. I do such a calculation on Hp z820 workstation.
as start it will be ok, I started with Pentium IV PC.
To improve the speed of calculations you can use GPU support in your simulations software. Possibly, this paper will give you some idea: https://dx.doi.org/10.1002%2Fjcc.23444
TeraChem can run on NVIDIA GPU architectures under a 64-bit Linux
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