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
Thanks
Nilesh
--
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
sp...@xray.bmc.uu.se sp...@gromacs.org http://folding.bmc.uu.se
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