From: MyLinkka (mylinkka_at_gmail.com)
Date: Wed Jan 13 2010 - 10:41:18 CST

Hi Axel,

I can understand to guess impropers just based on
atom coordinates is ridiculous. But once the bonds,
angles and dihedrals are already provided explicitly
or guessed, I think the impropers should also be defined,
right? In this case no guess is needed.We can always
define an improper with 4 atoms, i,j,k,l, with i the center
and j,k,l connecting to i.In principle if the atoms
positions and bonds are provided, we can write out all the
internal coords. (bond/angle/dihedarl/improper). I don't
really understand why you say improper must be give
explicitly? Could you please explain it further?

Ting

Axel Kohlmeyer wrote:
> On Wed, 2010-01-13 at 15:28 +0100, MyLinkka wrote:
>
>> Hello, Axel,
>>
>
> hello ting,
>
>
>> Will there be a guessimpropers function in this plugin?
>>
>
> no. never.
>
>
>> I didn't find it in v1.1 and neither in the todo list in README
>>
>
> please think about it for a little bit, and then
> you should realize that impropers always have to
> be given explicitly, or would at least need very
> special heuristics for specific cases.
>
>
>> Thanks for making this useful tool!
>>
>
> you're most welcome. it has been fun writing it.
> i only wish i had more time for working on it. :-(
> there is still so much that could be done.
>
> cheers,
> axel.
>
>
>> Ting
>>
>
>