[gmx-users] g_dipole

[David van der Spoel]

On 3/7/11 9:52 PM, Nilesh Dhumal wrote:
> Hello,
> I am calculating vibrational spectra by calculating the Fourier transform
> of dipole moment correlation function. I have fortran code for the
> calculation of vibration spetra from the Fourier transform of dipole
> autocorrelation function.
>
> For better spectra I want to calculate the dipole autocorrelation function
> at eash 1fs using g_dipole. How can I do that.
>
> I am using  Gromacs VERSION 4.0.7 version.

g_dipoles -ac

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> Thanks
>
> Nilesh
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Professor of Biology
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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