Regarding using PMF as effective potential.

[YUVRAJ SINGH]

Hello,
I’m working on calculating the Potential of Mean Force (PMF) between two nanoparticles utilizing umbrella sampling. The reaction coordinate being considered is the distance between the center of mass of the nanoparticles.

Now, I intend to utilize this PMF as an effective potential for simulating systems containing multiple nanoparticles using molecular dynamics. Essentially, each nanoparticle will be represented by a sphere, and their interactions will be governed by the effective potential derived from umbrella sampling.

I think VOTCA can be used to generate a tabulated form of potential. 

Can anyone help me start this simulation ?

Thank you

[Christoph Junghans]

No, we don't have a tools for that in VOTCA, but you could use do a
fit in numpy or gnuplot.

>
> Can anyone help me start this simulation ?

I would just take a box of LJ particles with the right density, change
the potential and start with that.

Christoph

>
>
> Thank you
>
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Christoph Junghans
Web: http://www.compphys.de