TURBOMOLE Users Forum

TURBOMOLE Modules => Treatment of Solvation Effects with COSMO => Topic started by: tosa on August 11, 2011, 01:54:51 PM

Title: cosmo file
Post by: tosa on August 11, 2011, 01:54:51 PM

Hello together,

does anybody know where to get informations about the contents of a cosmo file?

In de TM-Manunal some contents are described, but unfortunately some contents are not described.

Especially I want to know something about the $cosmo_data.

Yours sincerely
Tobi

Title: Re: cosmo file
Post by: tosa on April 04, 2012, 06:22:06 PM

Hello again,

unfortunately I am still unaware about some contents of a cosmo-file.

There are several "$cosmo_data" in it:
1  fepsi=     1.0000000
2 disex2= 3928.59   
3  nsph=   32
4  nps=  209
5  npsd=  334
6  npspher=  125
7  area=  199.69
8  volume=  255.51

Up to now I only recognized that nps is the number of segments of the cavity. Can someone helb me with the other variables?

Yours sincerely
Tobi