rename kw to k in improper-inversion_harmonic.yaml
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@ -14,7 +14,7 @@ improper_coeff: ! |
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1 75.0 0.1
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2 45.0 1.0
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extract: ! |
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kw 1
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k 1
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w0 1
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natoms: 29
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init_energy: 0.35230115027159387
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