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.lanl.gov
Received on Thu May 01 2003 - 17:53:01 PDT
