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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Received on Sat Jan 20 2001 - 06:30:20 PST
