Edit potential function and mixing rules

Hi, I have a specific case where i want to use a sixth power mixing rule and 9-6 potential for non bonded interactions.

So i was looking into editing the code to get around this. I just wanted to make sure that i am not missing anything and please correct me if i am getting this wrong.

The mixing rules and calculations are defined in create_nonbond_table.f90 file and the potential functions are defined in the energy_routines.f90 files right? So if i was to change the existing potential functions to get what i need in a quick and dirty way, i just need to edit these two files right? Is there any other files i missed that need to be changed accordingly? Thanks


Thilanga

Hi Thilanga,

If the combining rules are the same as those for Mie potential, you do not have to change anything except use Mie instead of LJ in the input file. Of course, you will have to define the repulsive and attractive exponents in your mcf file for the molecule of interest.

If this is not the case, you will want to define a keyword (similar to LJ or Mie) for the 9-6 potential, read it through input_routine.f90 (see the subroutine Get_Pair_Style) and modify create_nonbond_table.f90 and energy_routines.f90 as you correctly identified.

Thanks,
Best,
Jindal

Thanks Jindal, that helps.