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Feature #1522

Implement shell prediction without charge groups

Added by Berk Hess over 5 years ago. Updated over 3 years ago.

Status:
Closed
Priority:
Normal
Assignee:
Category:
mdrun
Target version:
Difficulty:
uncategorized
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Description

Prediction of shell positions reduces the number of iterations and makes generating initial coordinates easier. But prediction requires the coordinates of atoms involved in the local shell interactions. With charge groups these atoms were mostly within the same charge group. But with the Verlet scheme there are no charge groups.
Potential solutions:
1) Implement additional communication for these atoms, can be done analogously to vsites.
2) Predict based on shell displacements/velocities. Currently velocities are zeroed. It's somewhat tricky to keep track of displacements and this solution will not help with generating initial shell coordinates.

History

#1 Updated by Berk Hess over 5 years ago

  • Status changed from New to Fix uploaded

#2 Updated by Berk Hess over 5 years ago

  • Status changed from Fix uploaded to Accepted

#3 Updated by Mark Abraham over 3 years ago

  • Target version changed from 5.x to 5.1

#4 Updated by Mark Abraham over 3 years ago

  • Status changed from Accepted to Closed

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