[gmx-users] GROMACS result not matching with my code

[Kumari Shilpa]

Dear gmx users
I am developing a C++ code for simulation of electric double layer.
Currently, I am calculating interaction energy of a system of water
molecules (TIP4P model) in a cell and checking the results with that of
GROMACS. I created a cubic box of size 120 angstroms with 909 molecules at
its center. I have implemented Ewald sum in my code.
The long range part matches but the short range value differs by about 8kJ
from that of GROMACS. I have attached the relevant files here. Can anyone
suggest where I might be going wrong? I have already checked my code
multiple times.


https://drive.google.com/open?id=1G11t_jWqeD_-9DXsP9TiqILeuh7xAXm0

Thank You!
Regards
Kumari Shilpa