|
|
Bond length |
|
|
Bond angle |
|
|
Proper dihedral angle |
|
|
Reference bond length |
|
|
Reference bond angle |
|
|
Reference proper dihedral angle |
|
|
Force field parameters related to bond length |
|
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Force field parameters related to bond angle |
|
|
Force field parameters related to proper dihedral angle |
|
q
|
The charge of the atom |
|
|
The intermolecular distance of atoms i and j
|
|
|
The length parameters |
|
|
The energy parameters |
|
|
The mass of atom of molecule i
|
|
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The position of atom of molecule i
|
|
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The momentum of atom of molecule i
|
|
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The mass of the center of mass of molecule i
|
|
|
The position of the center of mass of molecule i
|
|
|
The momentum of the center of mass of molecule i
|
|
|
The y components of molecule i
|
|
|
The momentum of y components of molecule i
|
|
|
The sum of all forces on atom of molecule i due to interaction potentials |
|
|
All forces on atom α of molecule i due to any constraint forces that may be present |
|
i
|
The x-unit vector |
| ζ |
The thermostat multiplier |
|
|
The xy component of the pressure tensor P
|
|
|
The strain rate |