Author Topic: potential surface scan  (Read 782 times)

saikat403

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potential surface scan
« 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

uwe

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Re: potential surface scan
« Reply #1 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

saikat403

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Re: potential surface scan
« Reply #2 on: October 11, 2019, 09:39:34 pm »
Thanks uwe,  :)
I will try that