[gmx-users] Correction term in Coulomb SR

Kumari Shilpa kshilpasingh at gmail.com
Thu Oct 4 07:24:28 CEST 2018

Hello everyone!
I am calculating interaction energy of a system containing 909 water
molecules (TIP4P) in a 30Ao cubic box in GROMACS. I am also calculating the
same using my own code using Ewald summation. But the short range part
doesn't match.
I have set coulomb-modifier= None and cut-off scheme=group. I wish to know
what terms are actually evaluated in Coulomb SR, other than the "erfc"
terms (which are nothing but short-range part of Ewald sum). Is there any
sort of correction term which I am missing?


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