Author Topic: Electrostatic potential map  (Read 1543 times)

mariavd

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Electrostatic potential map
« on: May 06, 2016, 05:00:11 pm »
Hello,

Can you provide some help about how to produce a colour-scaled electrostatic potential map in Turbomole. I have tried with the keyword:

$pointval pot

to get the plt file, then with

$pointval pot fmt=cub

and

$pointval pot fmt=xyz

However, in neither of the cases I got the result I was looking for. With the PLT file I am only allowed to select one colour in gOpenMol. Similarly in VMD, I can only get a single colour for the surface in the CUBE file. With the XYZ file I was not able to obtain any surface at all.

Thank you.

uwe

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Re: Electrostatic potential map
« Reply #1 on: May 09, 2016, 03:11:15 pm »
Hello,

you have to generate also the surface on which you want the electrostatic potential to be represented by colors. In most cases this is an isodensity surface, so add dens to the $pointval section:

$pointval dens pot

You can visualize this quite easily with TmoleX, see:

https://www.youtube.com/watch?v=MJeNgnP2oFI

Regards,

Uwe

mariavd

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Re: Electrostatic potential map
« Reply #2 on: May 11, 2016, 11:53:47 am »
Thank you very much!