Author Topic: Implicit solvation in periodic systems?  (Read 4276 times)

sringe

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Implicit solvation in periodic systems?
« on: July 26, 2021, 04:26:06 AM »
Hello everyone,

I would like to know if it is possible in TURBOMOLE to run COSMO in periodic boundary conditions?

Also is there any other solvation model implemented into TURBOMOLE despite COSMO?

And finally, does COSMO alloy the simulation of anisotropic dielectric (dielectric tensor) and electrolytes?

Best,

Stefan

christof.haettig

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Re: Implicit solvation in periodic systems?
« Reply #1 on: March 24, 2024, 05:53:01 PM »
Dear Stefan,

- COSMO is not yet implemented for periodic system in TURBOMOLE
- COSMO is the only continuum solvation model implemented in TURBOMOLE. In addition you can use for some functionalities the atomistic polarizable embedding
- for  the anisotropic tensor please ask in the riper section
- what do you mean with "simulation of electrolytes"?

Best,
Christof