What's the most reliable potential energy function to simulate water in vapor phase? TIP3P will be OK?

09 September 2016 1 9K Report

In MD simulation of liquid water it's convenient to use TIP3P.Will this valid for simulating water vapor also??

As far as I am aware, there is no universally valid force-field for simulating water, especially so in systems where phase equilibria might be involved. The suitability of a force-field depends heavily on the specific thermodynamic boundary conditions of the system on which you're working, so I am not sure if there is a yes or no answer to your query.

Personally, I think it's a good idea to try several different force-fields; have you considered any other options, such as SPC/E or TIP4P/2005?

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