ADL: Floating number precision in the PDBQ format

classic Classic list List threaded Threaded
1 message Options
Reply | Threaded
Open this post in threaded view

ADL: Floating number precision in the PDBQ format

Nicolas Sapay
Hello everybody,

I'm using autogrid 3 to generate a grid around a macromolecule. I have
noticed that the charges in .pdbq files are float numbers with a
precision of 3 (ex: -0.134) while they are with a precision of 4 in the
initial structure file (a .mol2 file generated with SYBYL). Because of
that, the total charge of my macromolecule is no more +16 (i.e. an
integer), but +15.84 (i.e. a float number). What kind of issues should I
expect from that?  Actually, when I'm running autodock 3, I
systematically get a segmentation fault  when/after loading  the carbon
map file ( Could that be related to the macromolecule charge?

Thanks in advance for your answers,


--- ADL: AutoDock List  --- ---

nicolas_sapay.vcf (404 bytes) Download Attachment