Re: [ESPResSo] simplebilayer-mbtool

[Tristan Bereau]

Dear Salvador,

These analysis scripts require the 'modes' feature in ESPResSo.
There is a chapter about FEATURES in the ESPResSo user guide called
'myconfig.h: Activating and deactivating features'
You basically need to uncomment the '#define MODES' command in the
myconfig.h (or myconfig-sample.h) file. You then need to recomplile
ESPResSo. Make sure you also have a software to compute fast fourier
transforms, like fftw.

Best,

Tristan


Salvador Herrera Velarde wrote:
> Dear ESPResSO team,
>  
> I am working with the examples simulations included in package mbtools, in
>  particular with the script: simplebilayer.tcl and I ran into some
> troubles when I tried to run the simulation.
>
> For different observables I got the next messages:
>
> i) Observable: Orient order parameter   script: oop.tcl
> Message: The operation "lipid_orient_order" you requested is not
> implemented.
>
>  ii) Observable: flip-flop rate       scritps: flipflop.tcl  and stray.tcl
> The operation "get_lipid_orients" you requested is not implemented.
>
> iii) Observable: fluctuations       script: fluctuations.tcl
> The operation "modes2d" you requested is not implemented.
>
> I don't know how to handle these problems. It is something wrong with my
> ESPResSO installation?
>
> By the way, in the ESPResSO user's guide Chapter 8 (Analysis) , I
> found in a yellow inset the next lines:
>
> " Missing:
> radial_density_map,
> modes2d,
> get_lipid_orients,
> get_folded_positions,
> bilayer_set,
> bilayer_density_profile,
> lipid_orient_order,
> cell_gpb, Vkappa "
>
> I don't understand what that means, maybe that these procedures are
> not implemented in ESPResSO?
>
> Could you help me to handle this trouble?
>
> All the best,
> Salvador
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