[gmx-developers] Ewald self correction

[Yang, Ying]

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?

Thanks,

Ying

———————————
Ying Yang
Ph.D. Candidate

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


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20170802/9e625486/attachment.html>