Le lundi 31 mai 2010 à 10:29 -0400, Justin A. Lemkul a écrit : > > Justin A. Lemkul wrote: > > > > > > grivet wrote: > >> Dear all, > >> > >> I am running simulations of pure water at various temperatures. My first > >> step is an annealing from the previous temperature to the next one, > >> using a NPT ensemble. Using the result of that, I run an NVT simulation. > >> > >> Where can I recover the box average box dimensions, volume and density > >> of water in the NVT run ? > > > > Use g_energy. Appaerently no; g_energy gives me a choice of 37 variables to print (energies, pressure tensor, virial, etc..) but not box dimensions, volume or density. Is this because I am using 4.0.5 ? > > I should also add that under an NVT ensemble, none of these values will have > changed from whatever the initial conditions were. Only under the influence > of > pressure coupling does the density vary (since the box vectors fluctuate). > Volume is constant by virtue of the fact that you're using NVT. > > -Justin > > >> Using g_density, I am surprised to find that the density is varying by > >> several percent; shouldn't it remain constant ? > >> Thanks in advance for your insights > >> JP Grivet My mistake. g_density outputs *partial* densities, with a default number of slices = 50. Setting -sl 0 recovers a single normal density. > > > > -- > ======================================== > > Justin A. Lemkul > Ph.D. Candidate > ICTAS Doctoral Scholar > MILES-IGERT Trainee > Department of Biochemistry > Virginia Tech > Blacksburg, VA > jalemkul[at]vt.edu | (540) 231-9080 > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin > > ========================================
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