[gmx-users] Re: Fluctuations in NVT and NPT resulting plots
jalemkul at vt.edu
Sun Oct 21 20:26:30 CEST 2012
On 10/21/12 2:11 PM, Ali Alizadeh wrote:
> Dear Justin
> As you said, fluctuation of v is normal in npt ensemble, How can i
> represent my density result(i take samples in each frame)?
> In your opinion are my results reliable? Total number of my molecules
> is constant all of the simulation time,
> volume is changing. Will i get logical number density profile?
Is this related to the previous thread regarding your issues with a
heterogeneous symmetrical system? If it is, please do not start a new thread;
continue the old one. I'm not going to re-discuss things that have already come
up and I think Chris gave you a wealth of information already.
g_density may have problems with systems under NPT, that's a given. If you have
a homogeneous system, then the density is stored in the .edr file.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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