codes that calculate some static properties #2
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
|
add the calculation of dynamic properties |
I have modified my code which refers to the "fix ave/time" command in LAMMPS. Specifically, I have configured three parameters: Nevery, Nrepeat, and Nfreq. These parameters allow me to select a subset of frames for calculation. For instance, with Nevery set to 2, Nrepeat set to 6, and Nfreq set to 100, the code will choose frames at intervals of 90, 92, 94, 96, 98, 100, and subsequently at 190, 192, 194, 196, 198, 200, and so on. I have changed the way to read the frame. I only read the coordinates which are going to be calculated.
The last PR was wrong, this one is right. I have modified my code which refers to the "fix ave/time" command in LAMMPS. Specifically, I have configured three parameters: Nevery, Nrepeat, and Nfreq. These parameters allow me to select a subset of frames for calculation. For instance, with Nevery set to 2, Nrepeat set to 6, and Nfreq set to 100, the code will choose frames at intervals of 90, 92, 94, 96, 98, 100, and subsequently at 190, 192, 194, 196, 198, 200, and so on. I have changed the way to read the frame. I only read the coordinates which are going to be calculated
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
No description provided.