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

[Linda]

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!

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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