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

David van der Spoel spoel at xray.bmc.uu.se
Thu Dec 17 19:18:23 CET 2009

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 

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

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