AMBER Archive (2004)

Subject: Re: AMBER: ptraj and dipoles

From: Herbert Georg (hcgeorg_at_if.usp.br)
Date: Fri Feb 06 2004 - 05:47:12 CST

So the unit of the dipole moment given is ' electron-charge * angstrom '
or some other?

David A. Case escreveu:

>On Thu, Feb 05, 2004, Herbert Georg wrote:
>
>
>
>>I would like to check the unit of the dipole moment given by the
>>'vector' command of ptraj??
>>The manual says it is not normalized. What does it mean? If the dipole
>>is calculated with the formula:
>>
>>dipole = sum_over_the_atoms_in_the_mask ( charge[i]*position_vector[i] )
>>
>>and the mask is neutral, then I don't understand why the dipole vector
>>must be normalized.
>>
>>
>
>The manual doesn't say it must be normalized; it says it is not normalized.
>But that might be confusing, and you should ignore the comment in the manual
>about normalization. The main point is that the dipoles are not converted to
>common units (e.g. Debye).
>
>..dac
>
>
>

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