[gmx-users] Charmm to gromacs

[Abu Naser]

Hi All,

I took the following from Mark's script to convert non-bonded parameters of ZN manually:

printf("% 5s %f   0.0     A %.4g %.4g\n", $atom, $element_mass, 2*$four_epsilon * $sigma**6, $four_epsilon * $sigma**12); 


I am getting:

-0.0002245 -1.205e-08

instead of:

0.194215920555  1.046


Am I missing anything? 

I would appreciate your respond. 


With regards,

Abu