Den 2018-06-15 kl. 01:20, skrev Geoffrey Hutchison:
Hi,
One of the GSoC projects this summer is an improved fragment-based coordinate
generation method. While that's going, I've been reading a lot of papers on 3D
coordinate generation.
As near as I can tell, no other program attempts to do a
Not optimizing will result in a lousy conformer. The default should not
generate poor bond lengths or angles. I’m less concerned about torsions.
-Dave
> On Jun 14, 2018, at 5:20 PM, Geoffrey Hutchison
> wrote:
>
> Hi,
>
> One of the GSoC projects this summer is an improved fragment-based coo
> I know that Open Babel already has several charge models, but none are
> documented currently, and so I have no clue what to do with them except
> calculate the values and write them out.
That's probably a matter for me to improve the documentation.
Generally people assign charges for force f
Hi,
One of the GSoC projects this summer is an improved fragment-based coordinate
generation method. While that's going, I've been reading a lot of papers on 3D
coordinate generation.
As near as I can tell, no other program attempts to do a conformer search as
part of the 3D generation. Every
Hi Mohammad,
Just to take a step back, could you describe how users of Open Babel will
benefit from this? That is, what they might use these charges for? I know
that Open Babel already has several charge models, but none are documented
currently, and so I have no clue what to do with them except c
Open Babel developers,
We are planning to implement a library of coulomb integrals for Slater- and
Gaussian-type charges into open babel.
We have implemented the Slater integrals (analytical solutions) in two
different versions. The first version uses an arbitrary high precision (using
the CLN
