[gmx-users] About the number of step in Argon Molecular Dynamic -Phase transition

Romulo Leoncio Cruz Simbron romulocruzs007 at gmail.com
Tue Jan 3 17:57:04 CET 2017

Hi Mark,
Thank you very much for your reply. It seems to me very strange what
happens precisely because the equilibria of Temperature and Pressure were
realized to me to look with success during time of equilibration of almost
10 ns for the case of NVP that allowed a equilibration of the pressure and
temperature that was corroborated by the graph of pressure.xvg and
I have reviewed the bibliography and found the article: https://www.

In the paper it happens that the temperature of change of phase is not
correct , around 50 K (the boiling point of argon correct is around 87K).

 Adiotionally , the paper,
, is showing the dependency of the average melting temperature on the
heating rate.

Could it be very important to perform annealing slowly in order to achieve
a proper equillibrium?

Best REgards

Romulo L. Cruz Simbron

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