carmen.domene at bioch.ox.ac.uk
Thu Jun 12 18:41:01 CEST 2003
> Dipole moment (Debye)
> Average = 1101.3528 Std. Dev. = 151.9949 Error = 75.9975
> The following averages for the complete trajectory have been calculated:
> Total < M_x > = 2758.17 Debye
> Total < M_y > = 2620.62 Debye
> Total < M_z > = 2073.38 Debye
> This is what you want to look at: 1 Debye is roughly 48 e nm, so what
> you have here (M_x) is roughly 56 e nm, or, if your protein is 2 nm,
> this would correspond to +14 on one side and -14 on the other side. Is
> it that much charged?
Sorry, but could you tell me the meaning of the Average value that comes
from g_dipole and also how you calculate the dipole of a charged system
with g_dipole? Do you calculate the dipole wrt the center of mass of the
system, a geometrical center or maybe something else?
My protein has a total charge of +12.
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