Geometry LOAD not reading xyz coordinates correctly

[SAcompuser]

So basically I have an .xyz file that is the output of a QMD run and contains several frames from the run. I have noticed that if I load any frame other than the 1st frame into geometry, the cartesian coordinates of the atoms that are given in the NWChem output file are different than the coordinates in the xyz file itself. Does anyone have any ideas why this would be the case?

The geometry command I use is given below:

geometry

load format xyz frame 2 watdim.xyz

end

Regards

SAcompuser

[Edoardo Aprà]

Could you upload the watdim.xyz file?

[SAcompuser]

Sure, have attached below

[Edoardo Aprà]

If you want the input geometry to remain as it is,  you need to supply the keywords "noautosym nocenter"

geometry noautosym nocenter

  load watdim.xyz frame 2

end

https://nwchemgit.github.io/Keywords-on-the-GEOMETRY-directive.html

[SAcompuser]

Has fixed my problem, thanks so much!