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.
Using g_density, I am surprised to find that the density is varying by
several percent; shouldn't it remain constant ?
Is this under NPT? "Constant" and "fixed" are somewhat different. "Constant"
implies conserved, fluctuating about an average value. "Fixed" implies that
there is no variation, essentially an artificial condition.
-Justin
Thanks in advance for your insights
JP Grivet
--
========================================
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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