[gmx-users] Charmm to gromacs

Abu Naser likhonnaser at hotmail.com
Fri Aug 8 11:11:04 CEST 2014

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,



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