CV:DIH2: Difference between revisions
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{{CVS}} | {{CVS}} | ||
===Definition=== | ===Definition=== | ||
The dihedral angle among | The dihedral angle among three vectors. Each vector is determined by two points, which are calculated as the center of mass of groups of atoms. | ||
<center><math>\xi = sign((\bold n_1 \times \bold n_2) . ( \bold C_{com} - \bold D_{com} ) )*arccos \left(\frac{ \bold n_1 . \bold n_2 }{|\bold n_1| . | \bold n_2 |} \right)</math></center> | <center><math>\xi = sign((\bold n_1 \times \bold n_2) . ( \bold C_{com} - \bold D_{com} ) )*arccos \left(\frac{ \bold n_1 . \bold n_2 }{|\bold n_1| . | \bold n_2 |} \right)</math></center> | ||
where normal vectors are defined as | where normal vectors are defined as | ||
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| atoms specifying the point '''D''' | | atoms specifying the point '''D''' | ||
|- | |- | ||
| ''' | | '''group_e''' | ||
| [[Mask format|mask]] | | [[Mask format|mask]] | ||
| | | | ||
| atoms specifying the point '''E''' | | atoms specifying the point '''E''' | ||
|- | |- | ||
| ''' | | '''group_f''' | ||
| [[Mask format|mask]] | | [[Mask format|mask]] | ||
| | | | ||