[gmx-users] the details about g_density
jalemkul at vt.edu
Thu May 23 13:54:11 CEST 2013
On 5/22/13 9:12 PM, vigaryang wrote:
> I have used the program "g_density" to generate the mass density profile and the charge density profile of molecules at gas-liquid interface. My question is: Is the center of mass/charge used by g_density to compute the the mass/charge density profile?
No, it is built from the coordinate origin outward. Note that there are
problems with g_density when using NPT and/or complex systems:
The issue also has some useful information about how g_density works, which of
course can also be obtained from the code itself.
> I'm eager for the answer, because the reviewer of my submitted article ask me for that question but I don't know how to reply. I have used google to search for the answer, but I did not found.
> I really appreciate you for the attention and consideration to this email.
> Best regards,
> Vigar Yang
> Department of Chemical and Biological Engineering,
> Zhejiang University,
> Hangzhou, China
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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