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uchicago-voth / cgmap

Simple fine-grained to coarse-grained molecular dynamics mapping code
Apache License 2.0
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Charges #1

Closed zjarin closed 7 years ago

zjarin commented 7 years ago

The charges must be set outside of cgmap.py or else it breaks in the cg_by_index function

alekepd commented 7 years ago

This is now solved: we check to see if charges are present before operating them. We still get failures if using map by charge functionality.