Hi
A simple trick that small molecule crystallographers have been using
for decades is based on the average volume of non-hydrogen atoms
being about 18 Å^3 (this is close to being more-or-less correct for
C, N and O, and the presence of one or two S or P atoms usually makes
little difference) - they simply multiply the number of non-H atoms
in the ligand by 18 and - hey presto!
If you've only got a few atoms in your ligand, this is dead easy and
you don't need a program to do it. If you're in a hurry, use 20Å^3
instead for a slight overestimate...
On 15 Jan 2008, at 21:39, Rajan Pillai wrote:
Hi All,
Can anyone tell me any program that calculates voume of a ligand?
Moreover, is there also any program that can calculate the volume
of a ligand from its coordinates?
Thanks,
Rajan.
Harry
--
Dr Harry Powell, MRC Laboratory of Molecular Biology, MRC Centre, Hills
Road, Cambridge, CB2 2QH
