AMBER Archive (2001)

Subject: Ewald sum

From: oppie1_at_excite.co.jp
Date: Sat Jan 20 2001 - 08:30:20 CST

Hi everyone,

 I'm now trying the "Ewald sum" calculation by ROAR-CP.
The convergence of EE_K was examined according to the
description in the ROAR manual. However any set of KMAX
and ALPHA resulted in the EE_K value of 0.0000.
No change could be found in the simulation results.
I think the expected computation did not proceed.
I hope someone tell me why this occurs and how to perform
the calculation correctly.

Thanks,

Oppie

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