[gmx-users] atomic radius

David spoel at xray.bmc.uu.se
Tue Dec 16 09:25:01 CET 2003

On Mon, 2003-12-15 at 23:55, parinald at unsl.edu.ar wrote:
> Hi all:
>        any body know´s where find tables of ionic and VdW radius used by 
> Gromacs?.
we do not use the concept of ionic radius. In principle you can compute
the vdwradius from the C6/C12 parameters, but for charged species, e.g.
water oxygen, this is not a good estimate, as the charge influences the
effective size of the particle as well.

>          Thank you.
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David van der Spoel, PhD, Assist. 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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