Comments (3)
Thanks for the data! Commit 41b14c4 should fix it. The problem was that it was not reading properly the ligand residue name, and putting the box center in the protein's center of mass.
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Great! Thanks a lot, @cescgina
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Since there has been no activity in a while, I'm closing this assuming there is no further problems. If not, feel free to open another issue.
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Related Issues (14)
- Requirement from PELE HOT 3
- OSERROR: File exists: './0/ligand_trajs' HOT 1
- TypeError: float argument required, not numpy.ndarray HOT 7
- IndexError: too many indices for array HOT 4
- Templetize report name HOT 1
- Restart MD from checkpoints does not take into account modified constraints HOT 1
- Future module missing when pip install with python2.7 HOT 1
- When the residue name is incorrectly specified the exception catch is no clear HOT 1
- Documentation on values and clustering condition difficult to understand HOT 1
- Clustering is done with spawning:independent and breaks if binding energy is not calculated HOT 4
- Equilibration error due to None in similarity column HOT 1
- Variable box radius for equilibration HOT 3
- Atom names containing ' cannot be used
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