Re: [AMBER] Dipole moment calculation from ptraj

From: Thomas Cheatham III <tec3.utah.edu>
Date: Wed, 25 Aug 2010 10:09:12 -0600 (Mountain Daylight Time)

> I am interested to calculate the dipole
> moment of protein.  I have used dipole command of ptraj.
>
> dipole test_dipole 50 0.5 50 0.5 50 0.5 :1-24 0 0 0

This command does not calculate dipole moments. As the manual says:

"dipole: construct a grid of solvent dipoles (note: this command is
obsolete and the user should consult the code)"

You should consult the "vector" command and note the comments from the
manual about this command.

--tec3


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Received on Wed Aug 25 2010 - 09:30:03 PDT
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