TURBOMOLE Users Forum
Forum General => Miscellaneous => Topic started by: saikat403 on September 27, 2019, 11:03:27 PM
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Hello,
I am new to turbomole ;D. Is their any method to scan the potential surface between two fragment ??
regards,
saikat
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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
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Thanks uwe, :)
I will try that