Re: [ESPResSo] Question about surface.

[Ulf Schiller]

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Hi,

V.A.Markov wrote:
> I found that by Espresso we can simulate surface with LJ potential.
> Is it possible to make surface with tabulated potential for example to
> simulate adsorption?

At the moment, only LJ type interactions are implemented for constraint
surfaces. It should however not be too difficult to implement other
types of interactions: you'd have to add the corresponding calls in
the function add_constraints_forces(...) located in file constraint.h.
You can get an idea how to do it by looking at
add_non_bonded_pair_force(...) in forces.h. Furthermore, some TCL
interfaces would be needed to set the parameters accordingly.

Many regards,
Ulf

- --
Ulf D. Schiller   *   Room 1.404   *   Phone +49 6131 379-481
Max Planck Institute for Polymer Research
Theory Group
D-55128 Mainz, Germany                   50° 0' N, 008° 16' E
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