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Describe the feature / issue
Accumulated trajectory files can be very useful for post-dissolve analysis and it is a good way to make sure various analysis are performed over the same geometry/energy landscape. Currently, the output trajectory file only contains 4 columns: Element, X-coord, Y-coord, Z-coord.
I think it would be more useful to output: Atom Type, X-coord, Y-coord, Z-coord; so that sites can be differentiated among functional groups (i.e. hydroxyl hydrogen and alkyl hydrogen).
If possible, I think it would be even better if the output could include 6 columns: Element, Atom Type, Atom Index (within the species), X, Y, Z
As an example (2 water molecules per frame):
6 (total number of atoms in 1 frame)
blah blah (box name)
H Hw 1 X Y Z
H Hw 2 X Y Z
O Ow 3 X Y Z
H Hw 1 X Y Z
H Hw 2 X Y Z
O Ow 3 X Y Z
6
blah blah
...
The text was updated successfully, but these errors were encountered:
I mostly ask because this would keep the first four columns in their original order in the case where users already have scripts for analysing these files?
Describe the feature / issue
Accumulated trajectory files can be very useful for post-dissolve analysis and it is a good way to make sure various analysis are performed over the same geometry/energy landscape. Currently, the output trajectory file only contains 4 columns: Element, X-coord, Y-coord, Z-coord.
I think it would be more useful to output: Atom Type, X-coord, Y-coord, Z-coord; so that sites can be differentiated among functional groups (i.e. hydroxyl hydrogen and alkyl hydrogen).
If possible, I think it would be even better if the output could include 6 columns: Element, Atom Type, Atom Index (within the species), X, Y, Z
As an example (2 water molecules per frame):
6 (total number of atoms in 1 frame)
blah blah (box name)
H Hw 1 X Y Z
H Hw 2 X Y Z
O Ow 3 X Y Z
H Hw 1 X Y Z
H Hw 2 X Y Z
O Ow 3 X Y Z
6
blah blah
...
The text was updated successfully, but these errors were encountered: