VMD-L Mailing List
From: John Stone (johns_at_ks.uiuc.edu)
Date: Wed Mar 21 2018 - 10:32:18 CDT
- Next message: Peter Mawanga: "Decompose Transformation Matrix to Rotations and Translations along XYZ axes"
- Previous message: John Stone: "Re: Changing isosurface wireframe thickness when rendering with TachyonL"
- In reply to: sperez14_at_us.es: "polyhedra representation + periodic images"
- Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]
Hi,
Not presently, but this is something that could be addressed
with some revisions to the math for computing nearest neighbors.
There would be performance loss across the board, and some minor
gotchas with under-specified PBC cells with some file formats and
some fancy non-rhombic cell shapes we wouldn't get right, but if
support for these cases were added with a user-selected checkbox,
that would at least mean that users could disable it if it were
either too slow or not working as expected. This is something
that is on my TODO list after I get past some issues with
QM/MM visualization features that also need changes/updates.
Best,
John
On Wed, Mar 21, 2018 at 11:44:55AM +0100, sperez14_at_us.es wrote:
> Dear VMD comunity,
>
> I am trying to use a polyhedra representation and also show additional
> periodic images. In the border between the images there are no polyhedra
> so I guess the NNeighbour algorithm does not look in other images. Is
> there a way to get around this? I imagine the same is true for dynamic
> bonds and such.
>
> Thank you for your help!
>
> Regards,
>
> Sergio
-- NIH Center for Macromolecular Modeling and Bioinformatics Beckman Institute for Advanced Science and Technology University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801 http://www.ks.uiuc.edu/~johns/ Phone: 217-244-3349 http://www.ks.uiuc.edu/Research/vmd/
- Next message: Peter Mawanga: "Decompose Transformation Matrix to Rotations and Translations along XYZ axes"
- Previous message: John Stone: "Re: Changing isosurface wireframe thickness when rendering with TachyonL"
- In reply to: sperez14_at_us.es: "polyhedra representation + periodic images"
- Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]