Multiwfn forum

tsingh

Member

Registered: 2024-06-13

Posts: 2

Define transition metal (RE) in forcefield to perform EDA-FF

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,777

Website

Re: Define transition metal (RE) in forcefield to perform EDA-FF

Please set its atom type to UF
In this case Multiwfn will use UFF parameter for Re. UFF supports almost all elements in the periodic table.

tsingh

Member

Registered: 2024-06-13

Posts: 2

Re: Define transition metal (RE) in forcefield to perform EDA-FF

Thanks. Worked.