Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



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

Alex Granovsky
gran@classic.chem.msu.su


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


[ Previous ] [ Next ] [ Index ]           Thu Feb 20 '14 1:27am
[ Reply ] [ Edit ] [ Delete ]           This message read 672 times