A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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Topics must start with a letter or number, can include dashes ('-') and can be up to 35 characters long.
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ATOM 1 O SLV 1 -3.616 1.682 -0.006 1.00 0.00 |
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ATOM 2 H SLV 1 -2.627 1.640 0.004 1.00 0.00 |
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ATOM 3 H1 SLV 1 -3.905 0.762 0.218 1.00 0.00 |
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