[gmx-users] Is it the correct label on Y axis ( density graph)

[Jochen Hub]

Mark Abraham wrote:
> 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,
>>
>> 1)
>> I would encourage you to read a few reviews on MD and the gromacs manual
>> carfully.
>>
>> 2)
>> 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.


Ah, right, I didn't know that (yet :) )!

Thanks!

Jochen



> 
> Mark
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-- 
************************************************
Dr. Jochen Hub
Max Planck Institute for Biophysical Chemistry
Computational biomolecular dynamics group
Am Fassberg 11
D-37077 Goettingen, Germany
Email: jhub[at]gwdg.de
Tel.: +49 (0)551 201-2312
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