[gmx-developers] [Fwd: Warnings/ Selection of Nonbonded potential.]

Mehmet Suezen suzen at theochem.tu-muenchen.de
Wed Feb 27 11:35:36 CET 2002

Dear Gromacs Developers,
 Recently I've made  some changes in the code (26 routines)  for adding
 new interaction loop.
 After some effort, compilation and loop generation was succesfull.
 But I have a problem to select correct potential and pass parameters;
 Problem:  After appling  following command
   $ > ./grompp_d -f silica_ttam10ps.mdp -p silica_ttam2108MOD.top
                  -c 108CONFIG2773.gro -o test.tpr
  - Warnings generated as
      Trying to add LJ (SR) while the default nonbond type is BuckingHam
  - Only correct parameters passed in selection of BuckingHam.
  - This warning appeared in  src/kernel/toppush.c
    (in function push_nbt statement if(ftype != nb_funct) )
    Seemingly ftype and nb_funct are not equal.
 How could I guess where my changes went wrong?  I'll send my changes
 roughly, if someone interested.
 Any comment would be precious.
 Thanks a lot.

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