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ZMatrixFactory yields a z-mtrix with a missing atom #32

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antonio1151 opened this issue Jul 30, 2022 · 0 comments
Open

ZMatrixFactory yields a z-mtrix with a missing atom #32

antonio1151 opened this issue Jul 30, 2022 · 0 comments

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@antonio1151
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Dear Sirs,

I am trying to use the function ZMatrixFactory.build_naive() to generate a z-matrix. The system I am using has 728 atoms when I use the function to generate the z-matrix, the sum of the length of the fixed atoms and the z-matrix is not equal to the number of atoms. I was wondering if you could help me with this.
I made the call like this
z_matrix, fixed = bg.ZMatrixFactory(dataset.topology, cartesian=atoms_backbone).build_naive()

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