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 -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
