[gmx-users] Re: relaxation time (David)
fuwei at adrik.bchs.uh.edu
Thu May 6 18:41:01 CEST 2004
Thanks a lot, David, it is really a nice paper about water model!! I want to calculate diffusion constant D, the height and position of first and second peak in the oxygen-radial distribution function, and orientational relaxation time (orientational or reorientational correlation time). Could you tell which gmx tool can be used to calculate orientational relaxation time? Thanks in advance!
> Hi, all,
> I want to calculate the relaxation time to study water dynamics, I wonder if gromacs tools can do it?
yes, but which ?
Check my paper in JCP 108 (1998) 10220-10230
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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
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://xray.bmc.uu.se/~spoel
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