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normal electronic density profile

  • Norbert
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12 years 4 months ago #848 by Norbert
electronic density profile was created by Norbert
Hello,

I would like to calculate the electron density profile of a pre-equilibrated DOPC bilayer.
Is there an electron.dat file (-option -ie) available on the website?
Thank you very much.

Norbert

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12 years 4 months ago #849 by djurre
Replied by djurre on topic electronic density profile
Not as far as I know. You can run g_density based upon mass or number, in that case no electron density is needed. I think that is what most people do.

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12 years 4 months ago #850 by djurre
Replied by djurre on topic electronic density profile
I should clarify myself a bit: If you want to compare to experimental (electron) density profiles, you of course need an electron.dat file. What I was trying to say is, that if you want to quickly compare simulations results, eg to other simulations, you can run g_density without the -ie option.

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  1. Force Fields
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