[gmx-users] chemical shift and dipolar

Berk Hess gmx3 at hotmail.com
Fri Mar 8 09:41:33 CET 2002

>Hi there,
>I am wondering how to calculate two quantities from a MD simulation:
>15N anisotropic chemical shift and 15N-1H dipolar for an alpha helix.

Do you have measurements for the chemical shifts anisotropies
and dipolar couplings?
If yes, then it is possible to calculate them with the new code
I implemented in Gromacs 3.1. Unfortunately I updated the manual
just after the release, so we'll have to make a new manual.
If you don't have measurements you can't calculate them since
the values depend on the order tensor of the molecule which is
generally not known.


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