Re: [gmx-users] AU-S bonded parameter

On 11/28/12 4:38 AM, fatemeh ramezani wrote: 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. Energies are kJ/mol.

[gmx-users] AU-S bonded parameter

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 multi