[gmx-users] AU-S bonded parameter

[fatemeh ramezani]

hello
I want add Au-S parameter for E(bond)=K*(r-r0)^2 to bonded parameters of OPLSAA forcefield. according to the paper, r0=2.4 A , k(au-s)=4180 [kJ/(mol/Å2)]. But in Gromacs manual K unit is KJ/mol. I dont understand it.


for use of k(au-s), should I unitless it or not? meaning, I should multiple this K to sigma(au-s) and then put in bonded file?
thank you

 
Fatemeh Ramezani