TURBOMOLE Users Forum

Forum General => Miscellaneous => Topic started by: saikat403 on September 27, 2019, 11:03:27 PM

Title: potential surface scan
Post by: saikat403 on September 27, 2019, 11:03:27 PM

Hello,

I am new to turbomole ;D. Is their any method to scan the potential surface between two fragment ??

regards,
saikat

Title: Re: potential surface scan
Post by: uwe on September 30, 2019, 12:14:23 PM

Hi,

the probably easiest way is to use the graphical user interface TmoleX. Import your structure to the builder, select an atom from each fragment, right-click and select 'Create Bond'. This defines a distance between the two fragments, and you can use this bond to freeze or scan along the distance or the torsion or both.

Regards,

Uwe

Title: Re: potential surface scan
Post by: saikat403 on October 11, 2019, 09:39:34 PM

Thanks uwe,  :)
I will try that