xfit does a weighted superposition of two structures. The weights are estimated with maximum likelihood.
This typically gives better looking superpositions than the align command, which does simple outlier rejection (equivalent to weight=0 on the rejected atoms, and weight=1 on the included atoms).
Installation
xfit is available from the psico package and requires CSB.
All dependencies are available from Anaconda Cloud:
conda install -c schrodinger pymol
conda install -c schrodinger pymol-psico
conda install -c speleo3 csb
Usage
xfit mobile, target [, mobile_state [, target_state [, load_b
[, cycles [, match [, guide [, seed ]]]]]]]
Arguments
- mobile = string: atom selection
- target = string: atom selection
- mobile_state = int: object state of mobile selection {default: current}
- target_state = int: object state of target selection {default: current}
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