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

[Dallas Warren]

gmx spatial, then covert the g(xy,z) from the output file into the d(r,
*ϴ,ϕ) you require?*

Catch ya,

Dr. Dallas Warren
Drug Delivery, Disposition and Dynamics
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3052
dallas.warren at monash.edu
---------------------------------
When the only tool you own is a hammer, every problem begins to resemble a
nail.


On Fri, 25 Jan 2019 at 04:26, 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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