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Re: How to calculate spherical radius of solute for Onsager (SCRF) model?

Alex Granovsky

Dear Amir,

I'm sorry for the delayed reply.

Run PCM job. It will print the volume of PCM cavity which you can convert to the averaged radius.

Kind regards,
Alex Granovsky

On Sun Feb 9 '14 3:01am, Amir Nasser Shamkhali wrote
>Dear All
>I faced with a problem. I want to calculate spherical radius of an organic solute in water using DFT. How I can calculate this radius by Firefly?

>Thanks for your attention

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