From: Roy Fernando (roy.nandos_at_gmail.com)
Date: Wed Mar 05 2014 - 15:43:59 CST
I am simulating protein in a box of solution. I observe that the physical
size of the simulation box size has increased during the simulation. This
is causing the mass density of the system to drop.
However the simulation log file still records the original density and
volume. This, I assume, is because those values are directly calculated
from the cell basic vectors values in the configuration file.
Can someone suggest how I could control this action and keep the density of
the system constant. I am using constant pressure control assuming that is
the physically correct model to use.
I appreciate any advise/suggestion.
Thanks in advance,
Roy
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