CV:CNGSW: Difference between revisions

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-Navigation: [[Documentation]] / [[Collective Variables]] / [[CV:CNSW]]
+Navigation: [[Documentation]] / [[Collective Variables]] / [[CV:CNGSW]]
 ----
 {{CVS}}
 ===Definition===
-The sum of coordination numbers of atoms from the group '''A''' with respect to atoms of the group '''B''' using a switch function.
+The coordination number of central point '''A''' with respect to atoms of the group '''B''' using a switch function.
-<center><math>\xi = \sum_{i=1}^{group_A} \sum_{j=1}^{group_B} \left( 1 - 2 \left( \frac { d_{ij} } { d_{cut} } \right)^2 + \left( \frac {d_{ij}}{d_{cut}} \right)^4 \right) </math></center>
+<center><math>\xi = \sum_{i=1}^{group_B} \left( 1 - 2 \left( \frac { d_{iA} } { d_{cut} } \right)^2 + \left( \frac {d_{iA}}{d_{cut}} \right)^4 \right)  </math></center>
-'''PBC note:''' The minimum-image convention is apllied to all atom pair distances if the [[General setup|fenable_pbc]] option is activated.
+<center><math>d_{iA} = | \bold x_i - \bold A_{com} | </math></center>
+'''PBC note:''' The minimum-image convention is apllied to distances d<sub>iA</sub> if the [[General setup|fenable_pbc]] option is activated. The convention is not used to calculate the center of mass of the pont '''A'''. It is therefore required that atoms within a group are either covalently bound or are part of complex that will not be separated or reimaged during a simulation.
 ===Specification===
-Section name: '''CNSW'''
+Section name: '''CNGSW'''
 {|
 | style="width: 5em;" | '''Key'''
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 | [[Mask format|mask]]
 |
-| atoms specifying the group A
+| atoms specifying the point A
 |-
 | '''group_b'''