Will be ready to go in ~ 2 minutes. Matthias
On Jul 28, 2014, at 2:20 PM, Jose Manuel Duarte wrote:
I believe that ignoring hydrogen atoms is the default behaviour of
any software calculating ASA values. Normally the VdW radii values
of the heavy atoms already include the hydrogens implicitly.
If your input structure has hydrogens and they were included in the
calculation it would result in over-estimating the ASA values. I'm
not familiar with AREAIMOL but I guess it must behave in a similar
way.
Jose
On 28/07/14 14:02, Harry Mark Greenblatt wrote:
BS"D
Dear All,
I understood from the areaimol documentation that hydrogens are
not included as one of the default atoms. But one can add atoms,
and so I added an "ATOM" line for hydrogen. The program quite
happily accepted my input line, but later on stated explicitly that
it was ignoring the hydrogens. Is there no way to include hydrogens?
Thanks
Harry
-------------------------------------------------------------------------
Harry M. Greenblatt
Associate Staff Scientist
Dept of Structural Biology
Weizmann Institute of Science Phone: 972-8-934-3625
234 Herzl St. Facsimile: 972-8-934-4159
Rehovot, 76100
Israel
[email protected]
