From: Peter Jones (Peter.Jones-2_at_uts.edu.au)
Date: Fri Oct 10 2003 - 02:08:19 CDT
Hello,
I am trying to find out the relationship between cellBasisVector and
PMEGridSize for PME simulations. I thought that maybe for a periodic
box with sides defined along the x,y,z axes, and a 1 Å grid,
PMEGridSize is set to the nearest integer roundup (or down?) of
cellBasisVector in the corresponding dimension, but after looking at
various config files on your website, I think there's something I'm not
getting. Can you please explain this or direct me to an appropriate
reference?
thankyou,
regards,
Peter.
Peter Jones Ph.D.
Research Fellow
Department of Cell and Molecular Biology
University of Technology Sydney
Westbourne Street
Gore Hill N.S.W. 2065
Australia
Tel: 61-2-95190524
FAX: 61-2-9514 4026
email: Peter.Jones-2_at_uts.edu.a
UTS CRICOS Provider Code: 00099F
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