[gmx-users] Regarding conversion of C6/C12 parameters in .itp file

naga raju nagaraju_cy at yahoo.co.in
Mon May 7 14:09:36 CEST 2007

Dear gmx users,
                                   I have one doubt regarding conversion of C6/C12 parameters to sigma /epsilon. As Mr Chris neale said (http://www.gromacs.org/pipermail/gmx-users/2006-May/021416.html ),  I added atomtypes, pairtypes and dihedraltypes from lipid.itp to ffoplsaanb.itp---after changing C6/C12 paramters to sigma/epsilon. 
  My questions are
  (1) Is it also required to do conversion of C6/C12 parameters of “nonbond_params“to sigma/epsilon and adding these parameters from lipid.itp to ffoplsaanb.itp.
  (2) If it is not required to convert” nonbond_params” parameters, is it required to call these parameters without conversion.
                 Any suggestion is appreciated, thank you in advance.
                                                     With best regards,
                                                      Nagaraja Mulpuri.

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