Dear MD users,
If we consider a simulation box consisting of water and other things (polymer or CNT, for example), how can we determine whether the water molecule is in the gas or liquid phase? Is there any specific analysis in molecular dynamics?
Thanks
Heey Jaffri. Re
You can calculate the density and compare it with experimental values for both the gas and liquid phases (gas-phase water has a much lower density). In GROMACS, the 'gmx density' tool can help you out. Alternatively, you can check the radial distribution function (RDF). The RDF is expected to differ for liquid water and gas. The 'gmx rdf' tool in GROMACS can help with this analysis.
Best,
Gabriel Vinicius
To determine if a water molecule is in gas or liquid phase:
all of which can we easily done at mdsim360.com, a new platform that lets you run MD simulations entirely online without local installation.
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