[gmx-users] Use of g_dielectric
G.N.Patargias at leeds.ac.uk
Wed Mar 14 16:48:36 CET 2007
What does g_dielectric take as an input? Is it the total dipole moment of a system
or is the ACF of the total dipole moment?
The manual suggests the Mtot.xvg for input but it explicitly mentions the ACF which
is consistent with the J.Phys.Chem paper. Which one should be used?
I am not sure I can understand the meaning of the -efit, -eint and -tail flags.
What values should these flags have in order to get reasonble (compared to
theJ.Phys.Chem paper) diel. properties for a PME SPC water simulation.
Thanks a lot in advance.
Dr. George Patargias
Polymer IRC Group
University of Leeds
Leeds, LS2 9JT, UK
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