[gmx-developers] Ewald self correction

Yang, Ying yang570 at purdue.edu
Wed Aug 2 23:16:14 CEST 2017

Dear Gromacs developers,

I’m trying to understand how Gromacs distribute self-term (Ewald self-correction) into Coulomb (SR) and Coul. recip. using Ewald/PME method. Is it only in Coulomb (SR) alone or also separated into reciprocal part?

If possible, can anyone point me to the code where the short-range coulomb energy & Ewald self-correction term are calculated?



Ying Yang
Ph.D. Candidate

Office: RHPH 504A
Medicinal Chemistry & Molecular Pharmacology
College of Pharmacy
Purdue University

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