Ah that works, thank you so much!
-- Raj
On Sat, Apr 20, 2013 at 8:54 PM, Geoffrey Hutchison <
geoff.hutchi...@gmail.com> wrote:
> > But the issue that I am having is that the ConjugateGradients method
> doesn't actually change any coordinates, it seems not to be doing any
> actual minimization. The file I am using is a completely unminimized
> geometry so it cannot be that it is converging quickly I think.
>
> The OBForceField class makes a copy of the molecule internally. You have
> to explicitly tell it when you want to update the coordinates, so:
>
> for i in range(20):
> obff.ConjugateGradientsTakeNSteps(1)
> obff.GetCoordinates(mol)
> obc.WriteFile(mol, 'filename.%d.out' % i)
>
> Hope that helps,
> -Geoff
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