[gmx-users] Density of a droplet in spherical coordinate

[paul buscemi]

You MIGHT be able to use the vmd plugin  membplugin to measure the density https://sourceforge.net/p/membplugin/wiki/Home/ <https://sourceforge.net/p/membplugin/wiki/Home/>  treating the sphere as a membrane or if you know the total density  and the radius you should be able to construct an integral to fit the data  —   similar to the following https://math.boisestate.edu/~jaimos/classes/m175-45-summer2014/notes/notes1-4.pdf <https://math.boisestate.edu/~jaimos/classes/m175-45-summer2014/notes/notes1-4.pdf> 

or - since you say each molecule type - make a block or sphere of each one and use gmx energy

Paul

> On Jan 24, 2019, at 11:25 AM, Alex <alexanderwien2k at gmail.com> wrote:
> 
> Dear gmx user,
> I have a droplet of some short molecules (it is not perfectly spherical
> though), I was wondering how to calculate the density of each molecule type
> respect to center of the droplet. In other words the question is how the
> density of each molecule type varies in the spherical coordinate along
> radius of droplet (r), theta and phi. I am not sure about gmx density as
> the output is just a function of r apparently.
> Any help or idea is highly appreciated.
> 
> Thanks
> Alex
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