[gmx-users] gromos96 atomic radii

[Tsjerk Wassenaar]

Hi Pascal,

I found this entry in the mailing list archives:

http://www.gromacs.org/pipermail/gmx-users/2006-August/023554.html

Not only is it good practice to browse the archives when asking a
question, but it also helps to keep track of question you asked and
the answers you got. Or am I missing something here? Was this second
question of fundamental different nature than the one you asked last
year? For a moment I suspected a problem with the mail server, but the
wording seems to be different...

Tsjerk

On 8/29/07, pascal.baillod at epfl.ch <pascal.baillod at epfl.ch> wrote:
>
> Hi!
>
> I use "editconf -mead" to generate pqr files for APBS calculations. I was
> checking the atomic radii and charges I obtain. The charges correspond to those
> listed in my topology file, but I cannot find from which force field file the
> atomic radii of the pqr were read, or how they were computed, or any information
> describing how they are defined (since they differ from the vdw radii). Any info
> on their origin would be most welcome!
>
> Thanks in advance!
>
> Pascal
>
>
> *******************************************************************************
> Pascal Baillod (PhD student)
> *******************************************************************************
> Swiss Federal Institute of Technology EPFL              Tel: +41-(0)21-693-0322
> Institute of Chemical Sciences and Engineering ,        Fax: +41-(0)21-693-0320
> Laboratory of Computational Chemistry and Biochemistry  pascal.baillod at epfl.ch
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> CH-1015 Lausanne
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-- 
Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
F: +31-30-2537623