VMD-L Mailing List

From: Vermaas, Joshua (Joshua.Vermaas_at_nrel.gov)
Date: Wed Oct 23 2019 - 15:19:38 CDT

If you don't mind me asking, what kind of file is it? The PBCtools plugin has a "readxst" command (https://www.ks.uiuc.edu/Research/vmd/plugins/pbctools/) that can read in external files with the PBC information in a specific format. Or if you knew your format, you could write your own Tcl parser to read the files line by line in an automated way.

-Josh

On 2019-10-23 14:01:56-06:00 Sarah Fowler wrote:

Aha, now I'm getting it. Yes, it looks like you're right. I have seen a couple of posts elsewhere online that are suddenly making sense. Those people must have had their cell/box dimensions at each time step IN their trajectory files. I have my cell/box dimensions in a separate file. So I need to figure out how to combine my cell/box file and trajectory files.
Thank you very much for that explanation. This is finally making sense.