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Run calphy with LJ/Tip3p model #63
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For solid, the way is to write the potential commands in a file, and use the potential_file keyword. Please note that instead of reversible scaling, one should then perform direct temperature scaling. An example can be found here. For liquid, this is not possible at the moment. Conceptually one has to modify the |
Ok, thanks. |
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I want to run simulations with calphy but with no potential file, but I would like to use LJ/Tip3p as follows,
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