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Polyply requires all positions to be in positive coordinate space and also to be wrapped inside the pbc box at the beginning. If this is not the case the script KDtree dies at the beginning or later. Thus it should be checked upon creation of the NBMatrix object if the coordinates are legit. This also affects meta-mol coordinates when they are directly provided.
The text was updated successfully, but these errors were encountered:
Polyply requires all positions to be in positive coordinate space and also to be wrapped inside the pbc box at the beginning. If this is not the case the script KDtree dies at the beginning or later. Thus it should be checked upon creation of the NBMatrix object if the coordinates are legit. This also affects meta-mol coordinates when they are directly provided.
The text was updated successfully, but these errors were encountered: