[gmx-users] Re: relaxation time (David)

[David]

On Thu, 2004-05-06 at 19:36, Linda wrote:
> 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!
> 
g_rotacf
g_dipoles

> Cheers,
> 
> Linda
> 
> 
> > 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
> > Best,
> > 
> > Linda
> > 
> > 
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-- 
David.
________________________________________________________________________
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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