[gmx-users] Fwd: monitor the size of the computational box
p.c.kroon at rug.nl
Mon Jul 13 12:03:38 CEST 2015
gmx energy or g_energy has (should have) an option to output the box
size as volume or x/y/z lengths as a function of time.
On 13/07/15 10:41, Giannis Gl wrote:
> Dear all,
> I would like to ask what is the best way to monitor the size of the
> computational box (i.e. the volume)
> during a simulation. I know that it must stay constant during the
> simulation but, in my case, it seems that it doesn't.
> There is an error poping up when I try to use the gmx hbond tool,
> specifically "Your computational box has shrunk too much",
> and I've read that it is reccomended to plot the box volume as a function
> of time. How can I do this?
> Thanking you in advance,
> John G.
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