Am 22.11.2010 15:23, schrieb Manuel Hechinger:
> Hello,
>
> I am using the obconformer-routine with the FF94 forcefield on a very large
> number of molecules (around 17 million). Therefore I run the calculations in
> parallel. I installed OpenBabel version 2.3.0 for Linux. Although the
> calcula
Hi,
some more questions here:
On Mon, 2010-11-22 at 15:23 +0100, Manuel Hechinger wrote:
> I am using the obconformer-routine with the FF94 forcefield on a very
> large number of molecules (around 17 million).
You mean you have ~17mio shellscripts which run obcomfomer
on one input structure and
Hello,
I am using the obconformer-routine with the FF94 forcefield on a very large
number of molecules (around 17 million). Therefore I run the calculations in
parallel. I installed OpenBabel version 2.3.0 for Linux. Although the
calculations seem to work fine for now, I wonder if running sever
