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#2 Multiwfn and wavefunction analysis » Define transition metal (RE) in forcefield to perform EDA-FF » 2024-06-14 04:01:36

tsingh
Replies: 2

Dear all
I am trying to perform the EDA-FF where one of my fragments contain Rhenium metal. I tried defining it as Re or RE but got the error

'''Error: Unable to find parameter for atom   23 with type Re
If the element is indeed defined by the forcefield, please check if spelling and capitalization is correct
Press ENTER button to cancel calculation'''

Is it defined in the forcefield or can I define it manually?

Thanks in advance

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