[gmx-users] Error determination of Dipole Moment

David van der Spoel spoel at xray.bmc.uu.se
Wed Apr 19 16:10:06 CEST 2017

On 19/04/17 14:21, Debraj Das wrote:
> Dear Gromacs users,
> What is the method to compute the error of dipole moment calculation in
> Gromacs ? I have done the equilibration for 10ns and the dipole moment is
> calculated from g_dipoles. I got the error written over there. But I am not
> able to find out in what method it is calculated.
> Devraj Das
just standard deviation or standard error. for rigid molecules it will 
be zero.

David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.

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