Author Topic: UFF with external electric field  (Read 100 times)

JakubV

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UFF with external electric field
« on: July 31, 2021, 11:20:39 PM »
Dear Turbomole Experts,

would it be possible to run UFF calculation with an external electric field in Turbomole?

I think it should be about simple adding +qr.E for every partial electrostatic charge q (indexed by atoms) in the supramolecule. But is it implemented? And how to run it?

I would like to simulate some dipole liquid in MD in external el. field, but there are several thousands of atoms (mostly carbon, hydrogen and boron), so even marij-dft with smallest basis set is not an option.

Best regards,
JakubV