potential surface scan

[saikat403]

Hello,

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

regards,
saikat

[uwe]

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

[saikat403]

Thanks uwe, 
I will try that