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
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
Jose,
Your are most probably right.
Atoms used for ASA calculations are "unified atoms" as their vdW radii
incorporate light atoms (hydrogens) which, by and large,
crystallographers don't see.
Adding extra H atoms is likely to end up in miscalculations.
Nadir Mrabet
Pr. Nadir T. Mrabet
Structu
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 implici
