new_coor not accessible in exchange step

radical-cybertools / radical.repex.at

This is the github location for RepEx developed by the RADICAL team in conjunction with the York Lab.

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new_coor not accessible in exchange step #19

Closed haoyuanchen closed 9 years ago

haoyuanchen commented 9 years ago

In the file src/radical/repex/md_kernels/amber_kernels_us/amber_matrix_calculator_pattern_b.py, line 275, there's a temporary fix to make new_coor be accessible in exchange step, but it might need to be changed.

antonst commented 9 years ago

This is fixed now in feature/umbrella-sampling-new