Dear amber users,
I using the ptrajīs command */vector dipole .../* to analyze dipole
moments. As itīs described in the manual, the format of
the output files is : frame, vx, vy, vz, cx, cy, cz, cx+vx, cy+vy,
cz+vz. My question is : are the dipole moment units (vx, vy, vz)
the electron angstrom? If so, I suppose next step is to calculate its
net value as /vtot = sqrt(vx^2+vy^2+vz^2), /and then
turn it into debyes using the conversion 1 Debye = 0.2082267 electron
angstroms.
Thank you very much for your help.
*J.C. Munoz
PhD student.
Institute of Chemical Research (Instituto de Investigaciones Quimicas),
Sevilla, Spain.
Carbohydrates Group.*
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Received on Thu May 13 2010 - 08:00:04 PDT
