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1. Lu_lab_misc_code Lu_lab_misc_code Public

   various repos and lab related code

   Python 1

2. anotherpb anotherpb Public

   mini helpers for metalloprotein MD simulation using CP2K and Amber MCPB.py

   Python

3. ocean ocean Public

   Helper tools for ASH/Orca computational chemistry job on TACC lonestar6

   Python

4. RagnarB83/ash RagnarB83/ash Public

   ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit solution, crystal or protein environment.

   Python 78 19