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Re: [ESPResSo-users] Tabulated Potential

From: Konrad Breitsprecher
Subject: Re: [ESPResSo-users] Tabulated Potential
Date: Sat, 26 Mar 2016 12:01:15 +0100

you can find the tabulated potential used in the example script here.
The header of the file is:

1 6.0 6.0 6.0 0.3 6.0 0.3 0 0 0

The first number is the dimension of your potential, followed by vectors for boxsize, binsize and offset.
The following grid has to be ordered like z-y-x, meaning:

x0 y0 z0 U(r)
x0 y0 z1 U(r)
x0 y0 zn U(r)
x0 y1 z0 U(r)
x0 y1 z1 U(r)
x0 y1 zn U(r)

And so on. In the tcl script, you can load and activate the potential via

external_potential tabulated file "harmonic_potential.dat" scale "1." 

'scale' can be set of values, each corresponding to a particle type so you can exclude types or scale them accordingly.
Note that currently only linear interpolation of the tabulated potential is implemented and you need so set 

cellsystem domain_decomposition -no_verlet_list.

Konrad Breitsprecher

2016-03-25 17:06 GMT+01:00 Salvador H-V <address@hidden>:
Dear All,

I had found that the current ESPResSo version has a new feature:
"external_potential tabulated to include arbitrary potentials applied to all particles."

However, I did not find any documentation in the user guide. I took a look to the example: external_potential.tcl but I still do not understand how to create a proper tabulated external potential.

Does any body could explain me the right format and how to create a tabulated external potential?

Thanks a lot in advance...


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