[gmx-users] phase transition in MD simulation

[Elisabeth]

Dear experts,

I am working on a pure polymer melt system under NPT and at a given T,
pressure is increased up to around 1000 bar. However, the phase diagram of
the polymer is indicating that at this T, as pressure is increased to above
500 bar, system falls below the melting point.

I mean I am doing NPT on a liquid polymer by packing the chains in to the
box but even applying a pressure of 1000 bar does not make the atoms or
chains resemble a solid phase. The system would only become a more packed
liquid phase. In other words, MD is representing an extrapolated liquid
phase in the subcooled region.

My question is whether there is any way to identify phase transition from MD
simulation.

Please comment and let me know what you think.

Thanking you,
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