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
It isnt a bad approximation for any organic compound to take the number
of atoms including hydrogens, and multiply it by 10A^^3
Eleanor Dodson
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
To: CCP4BB@JISCMAIL.AC.UK
Subject: [ccp4bb] Calculating volume of Ligands
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.
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.
ccp4 includes a program called 'volume' that does this. see 'man volume'
for a description, or $CCP4/html/volume.html
Tim
--
Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
GPG Key ID = A46BEE1A
On Tue, 15 Jan 2008, Rajan Pillai wrote:
Hi All,
Can anyone
