[gmx-users] Is it the correct label on Y axis ( density graph)
Mark.Abraham at anu.edu.au
Wed Oct 29 10:03:08 CET 2008
Jochen Hub wrote:
> hhhh huan wrote:
>> Dear all,
>> I am wondering that is it the correct label of y axis in the density graph which i obtained using g_energy? because it is not a density unit but is labeled as kJ/mol
> Dear huan,
> I would encourage you to read a few reviews on MD and the gromacs manual
> g_energy doesn't write densities, but box vectors which you can use to
> compute your density.
mdrun calculates densities for simulations with non-constant volume, and
g_energy will show and plot these.
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