[gmx-users] the resource of Vdw Radii in Vdwradii.dat

[David van der Spoel]

On 12/17/09 5:43 PM, huikuan chao wrote:
> Hi all
>
> I am a new in using Gromacs 4
>
> I now using g_sas to calculate the solvent accessible  surface. Yet, 
> the outcome informs me the  Vdw radius is missing for P atom in 
> Vdwradii.dat.
> Thus I check the file and want to add the value for P. However, though 
> I read through the Manual,  I can not find the reference of the source 
> of the values in  Vdwradii.dat.
>
> Could some one tell me which paper these radius in Vdwradii.dat come from?
>
> Thanks
>
> Huikuan
Unfortunately there is no ref. But you can easily add your own favorite 
values.

-- 
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
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++