AMBER Archive (2003)

Subject: Ewald: coeff, error estimate

From: Paula Petrone (ppetrone_at_atlas.lanl.gov)
Date: Thu May 01 2003 - 11:05:28 CDT

Hi,

I am calculating Ewald energies and would like to compare with AMBER's
result.

The Ewald coefficient kappa that appears in Ewald real term:
Ewald real= ee*qq/2*sum[erfc(kappa*rij)/r]
Which is the relation of kappa to the coefficient that appears in the
OUTPUTFILE? Is the Ew. coefficient=kappa/box?

The error estimate in the output file is the ewald error estimate in
kcals, per atom. Correct?

Thanks a lot!

Paula.

------------------------------------------------------
Paula M. Petrone
Graduate Research
Assistant

MS K710, T-10
Theoretical Division
Los Alamos National Laboratory
Los Alamos, NM 87545
Tel: 505/665-0748
Fax: 505/665-3493
E-mail: ppetrone_at_lanl.gov