[gmx-users] Density

[Carla Jamous]

Thank you Mark, for your answer.
This time I have another issue: temperature.
What are the ways to control temperature in gromacs (during heating or
equilibration phases), other than temperature coupling?

Thank you
Carla

On Thu, Jan 14, 2010 at 10:40 PM, Mark Abraham <Mark.Abraham at anu.edu.au>wrote:

> Carla Jamous wrote:
>
>> Hello,
>> I'm experiencing some difficulties with gromacs. In order to control my
>> system's density, I have to use g_energy or g_density.
>>
>
> Those tools report density-related quantities, they do not control it.
>
>
>  However, when I use g_energy, in my list, "Density" doesn't appear.
>>
>
> g_energy doesn't report the density if you have a constant-volume
> simulation (but grompp probably reported it when you generated the .tpr)
>
>
>  Else, if I use g_density, it needs a file traj.xtc which I don't have.
>>
>
> Per Erik's point, you can usually use any coordinate file or trajectory
> file.
>
> Mark
>
>
>  So please can anyone tell me how to check my system's density in gromacs?
>>
>> Thank you
>>
>> Carla
>>
>>  --
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