> In addition it would be nice if the 3D generation would not crash every once
> in a while (at least it does in Avogadro). I guess due to numerical issues.
If you have an example that causes a crash, please report it otherwise we can't
fix it. We fixed several bugs this spring thanks in part to
Hi,
I agree with what has been said so far, and the key point for me is to have a
tool that does what's expected.
If the method used to generate the initial conformation creates reasonable bond
angles and distances, then no minimization should be performed.
Although, if that doesn't happen, g
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
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
