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[[Smooth]] performs a window average of coordinate states. | [[Smooth]] performs a window average of coordinate states. | ||
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= NOTES = | = NOTES = | ||
* This type of averaging is often used to suppress high-frequency vibrations in a molecular dynamics trajectory. | * This type of averaging is often used to suppress high-frequency vibrations in a molecular dynamics trajectory. | ||
| − | * This function is not memory efficient. For reasons of flexibility, it uses two additional copies of every atomic coordinate for the calculation. If you are memory-constrained in visualizing MD trajectories, | + | * This function is not memory efficient. For reasons of flexibility, it uses two additional copies of every atomic coordinate for the calculation. If you are memory-constrained in visualizing MD trajectories, then you may want to use an external tool such as ptraj to perform smoothing before loading coordinates into PyMOL. |
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= See Also = | = See Also = | ||
*[[load_traj]] | *[[load_traj]] | ||
Revision as of 03:55, 28 March 2014
Smooth performs a window average of coordinate states.
Usage
smooth [ selection [, passes [, window [, first [, last [, ends]]]]]]
# for example, smooth and object with 30 passes and
# a window size of 100.
smooth myObj, 30, 100
- ends = 0 or 1: controls whether or not the end states are also smoothed using a weighted asymmetric window
NOTES
- This type of averaging is often used to suppress high-frequency vibrations in a molecular dynamics trajectory.
- This function is not memory efficient. For reasons of flexibility, it uses two additional copies of every atomic coordinate for the calculation. If you are memory-constrained in visualizing MD trajectories, then you may want to use an external tool such as ptraj to perform smoothing before loading coordinates into PyMOL.