CV:ODIS: Difference between revisions
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where '''n'''<sub>A</sub> is the plane normal vector. '''x'''<sub>dir</sub> and '''y'''<sub>dir</sub> are helper vectors defining the plane orientation and thus avoid flipping of colective variable sign due to ambitious orientation of the plane normal vector. | where '''n'''<sub>A</sub> is the plane normal vector. '''x'''<sub>dir</sub> and '''y'''<sub>dir</sub> are helper vectors defining the plane orientation and thus avoid flipping of colective variable sign due to ambitious orientation of the plane normal vector. | ||
The plane is defined as the best fit among atoms in the atom group '''A'''. The fit is mass weighted. | The plane is defined as the best fit among atoms in the atom group '''A'''. The fit is mass-weighted. | ||
<center><math>\psi(\bold n_A) = \sum_{i=1}^{group_A}{m_i[\bold n_A .( \bold x_i - \bold A_{com})]^2} \rightarrow min!</math></center> | <center><math>\psi(\bold n_A) = \sum_{i=1}^{group_A}{m_i[\bold n_A .( \bold x_i - \bold A_{com})]^2} \rightarrow min!</math></center> | ||