Q. Why remote computation - why not just download a program to the users computer?
A. Have you ever downloaded software and tried to obtain all the dependencies? Hopefully, the client program would be much simpler. Other ideals are bug fixes and enhancements would take place on the server and automatically be picked up by the users (although this would require versioning to meet reproducibility requirements for researchers). The general idea of web services is somewhat of a holy grail for business types - getting paid every time someone uses the service, or getting paid on a subscription basis. Which is why word processing software is unlikely to take off as a web service any time soon. Getting someone to pay for a Lennard-Jones server is also unlikely.
Q. Why not just have a web page? Like Google, Amazon, etc.
A. A web service allows interfacing to these services under program control, which allows your computer to buy stuff on Amazon when it gets bored.
Q. Why a single component Lennard-Jones system? It's not exactly a hotbed of research.
A. No, but it is a testbed. New techniques are often tested on simple systems, and benchmark results would be useful. More importantly, it is a simple first test of the simulations over web services idea. I can see expanding to more complicated classical systems and QMC later.
Q. Can you explain more about accumulating a database of properties?
A. Yes. Aggregating data is a noble and useful goal, but it requires careful vetting of the input data. The idea behind a Lennard-Jones server is that users would only input physical parameters, not raw data. The data aggregation could then be automated, since the data (ie, the output of the program) should be of good quality (or at least of known quality).
The particular example I have in mind is computing free energies and the phase diagram. Computing a grid of pressures or energies at a number of state points is relatively easy, but computing free energies and such is harder - it can require integrating over a number of state points (if you use thermodynamic integration). Hopeful as more state points get put into the system, the free energies get more accurate. Calculations done during the idle time could be planned specifically to lower the errors on edges of the phases.
Now such a database will likely be inferior to targetted research trying to answer a particular question (ie, accurate freezing points, etc), but it seems like a good source of background information or a starting point. Also, the background or baseline information would be in electronic form, and as such be more useful than in a paper. (Not that papers aren't important - the raw data needs to be intrepreted and understood)
Q. Who would be likely users for such a service?
A. On the computation side, companies and researchers that use the results of simulations, but don't care about the details of the simulations. For researchers in the particular field the web service covers, it might not be so useful (the whole "not outsourcing your core competency" thing), although it would be useful for benchmarking and comparison of results.
On the data side, having a good collection of properties for the desired system would be useful for everyone.
Q. What would you do if it were the late 90's?
A. I would run out and register eSimulations.net.com and/or eWavefunctionsRUs.com, write a buzzword compliant business plan about the wonderful opportunies in B2C, B2B, R2B and R2R markets (the last two, made up on the spot, are Reseacher to Business and Researcher to Researcher.), and how actual experiments in the real world are passe, and the new e-world of the internet will make the real world obsolete. And try to get lots of VC money and go public with an overhyped IPO. Ah. For the good old days.
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