VMD-L Mailing List

From: Vermaas, Joshua (Joshua.Vermaas_at_nrel.gov)
Date: Mon Apr 29 2019 - 11:15:05 CDT

Hi,

The unit cell dimension setting is hidden under pbctools (https://www.ks.uiuc.edu/Research/vmd/plugins/pbctools/). So:

package require pbctools
pbc set [list $a $b $c $alpha $beta $gamma]

Then you can script more things as needed.

-Josh

On 2019-04-29 09:05:50-06:00 owner-vmd-l_at_ks.uiuc.edu wrote:

Hi all,

I'd like to ask if there is a way to do the following via commands in a .tcl file

like so:

vmd -e unitcellsettings.tcl).

What I would like to set automatically is:

In the Main VMD panel, go to "Extensions $B"*(B Analysis $B"*(B Radial Pair Distribution Function" and under the pull- down Utilities menu, select Set unit cell dimensions. Enter a, b, c, alpha, beta, gamma.

Thanks in advance!