[gmx-users] box volume and solvant density
grivet at cnrs-orleans.fr
Mon May 31 15:49:25 CEST 2010
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 ?
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
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