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

Kumari Shilpa kshilpasingh at gmail.com
Mon Aug 27 14:13:19 CEST 2018

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.


Thank You!
Kumari Shilpa

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