A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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MASS |
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BOND |
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ANGLE |
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n -c2-o 75.099 117.460 Calculated with empirical approach for n-c2-o |
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DIHE |
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IMPROPER |
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n -n -c2-o 1.1 180.0 2.0 Using the default value |
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c2-hn-n -hn 1.1 180.0 2.0 Using the default value |
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NONBON |
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