Author Topic: Electrostatic potential  (Read 392 times)

djelenfi

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Electrostatic potential
« on: March 21, 2019, 10:53:39 pm »
Hello,

What are the units of electrostatic potential in turbomole? I thing the unit is H/e, but I see high values. I think there is some shift in the values, but nowhere can I find out how much.

Thank you for the help.

uwe

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Re: Electrostatic potential
« Reply #1 on: March 22, 2019, 09:45:47 pm »
Hi,

did you check if the high values stem from points near to a nucleus?

Regards,
Uwe

djelenfi

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Re: Electrostatic potential
« Reply #2 on: March 28, 2019, 04:56:42 pm »
I did two calculation, one is a APBS calculation, and one turbomole electrostatic potential calculation. I plot turbomole potential in the near the APBS potential, far the nucleus. The APBS electrostatic potential is drawing in kT/e unit. I see 3 magnitude difference beetwen two potential. I think the two potential is same, but the turbomole potential unit has a prefixum, not simple H/e. I would like to know what is this prefixum or what kind of the unit of the potential.

Regards,
David