carlajamous at gmail.com
Fri Jan 15 15:39:34 CET 2010
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?
On Thu, Jan 14, 2010 at 10:40 PM, Mark Abraham <Mark.Abraham at anu.edu.au>wrote:
> Carla Jamous wrote:
>> 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
> So please can anyone tell me how to check my system's density in gromacs?
>> Thank you
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