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 temperature.xvg. I have reviewed the bibliography and found the article: https://www. omicsgroup.org/journals/molecular-dynamics-investigation-visualization- on-the-phase-transition-of-a-lennard-jones-fluid-2168-9806. 1000103.php?aid=8141
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, http://www.pci.uni-heidelberg.de/bpc2/pdfs/paper2011/Schubert2011.pdf , 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 -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.