ATOMS_FROM |
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| ATOMS_FROM {integer} {integer} ..
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| Specify indexes of atoms/points building the coordination variable.
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| This required keyword expects a list of integers, and may repeat |
| variants: POINTS_FROM |
ATOMS_TO |
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| ATOMS_TO {integer} {integer} ..
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| Specify indexes of atoms/points building the coordination variable.
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| This required keyword expects a list of integers, and may repeat |
| variants: POINTS_TO |
ATOMS_TO_B |
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| ATOMS_TO_B {integer} {integer} ..
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| For the CV given by the multiplication of two coorination numbers, here specify indexes of the third set of atoms/points.
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| This required keyword expects a list of integers, and may repeat |
| variants: POINTS_TO_B |
KINDS_FROM |
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| KINDS_FROM {CHAR} {CHAR} ..
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| Specify alternatively kinds of atoms building the coordination variable.
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| This optional keyword expects a list of words, and may repeat |
KINDS_TO |
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| KINDS_TO {CHAR} {CHAR} ..
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| Specify alternatively kinds of atoms building the coordination variable.
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| This optional keyword expects a list of words, and may repeat |
KINDS_TO_B |
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| KINDS_TO_B {CHAR} {CHAR} ..
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| For the CV given by the multiplication of two coorination numbers, here specify alternatively kinds of atoms building the coordination variable.
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| This optional keyword expects a list of words, and may repeat |
R0 |
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| R0 {real}
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| Specify the R0 parameter in the coordination function.
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| This optional keyword expects a real. Default unit: [bohr], default value: 3.0000000000000000E+00
bohr |
| variants: R_0 |
NN |
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| NN {integer}
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| Sets the value of the numerator of the exponential factorin the coordination FUNCTION.
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| This optional keyword expects an integer. Default value: 6
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| variants: EXPON_NUMERATOR |
ND |
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| ND {integer}
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| Sets the value of the denominator of the exponential factorin the coordination FUNCTION.
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| This optional keyword expects an integer. Default value: 12
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| variants: EXPON_DENOMINATOR |
R0_B |
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| R0_B {real}
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| For the CV given by the multiplication of two coorination numbers, specify the R0 parameter in the second coordination function.
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| This optional keyword expects a real. Default unit: [bohr], default value: 3.0000000000000000E+00
bohr |
| variants: R_0_B |
NN_B |
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| NN_B {integer}
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| For the CV given by the multiplication of two coorination numbers,Sets the value of the numerator of the exponential factorin the coordination FUNCTION.
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| This optional keyword expects an integer. Default value: 6
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| variants: EXPON_NUMERATOR_B |
ND_B |
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| ND_B {integer}
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| For the CV given by the multiplication of two coorination numbers,Sets the value of the denominator of the exponential factorin the coordination FUNCTION.
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| This optional keyword expects an integer. Default value: 12
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| variants: EXPON_DENOMINATOR_B |