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° | RestEnergy<Obj|All> | - |
Calculate restraint energies |
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| | | Command | | Argument |
| Datatype | | Default | | Min | | Max | |
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| Format: | | RestEnergy<Obj|All> | Selection, | | SELECTION | | - |
| - | | - | | |
| | Component = All | Distance | Dihedral | | STRING | | All | | - |
| - | | |||
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| Python: | | resultlist = RestEnergy<Obj|All>(selection1,component=None) | | ||||||||||
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| Menu: | | Simulation > Restrain > Violation energy | | ||||||||||
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| Related: | | Energy , EnergyUnit, SolvEnergy , ScaleRest, ListRest , ShowRest, HideRest , DelRest, LoadTbl , RestrainDis, RestrainDih , RestrainPot, RestrainPar | | ||||||||||
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| Required: | |  and the NMR Structure Determination Module | | ||||||||||
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The RestEnergy command calculates the current energy of
distance- and/or dihedral-angle restraints
according to the chosen potential function
.
Results are returned in units of either kJ/mol or kcal/mol,
depending on the current EnergyUnit.
Example 1:
RestEnergy
Calculate the energy of all restraints.
Example 2:
RestEnergyObj 5 7
Calculate the energies of the restraints in objects 5 and
7.
Example 3:
dihenergy = RestEnergyObj 1crn,Dihedral
Calculate the energy of the dihedral angle restraints in object
1crn and assign it to variable 'dihenergy'.
Example 4:
energylist() = RestEnergyObj all,Distance
Calculate the distance restraint energies for all objects and assign the results to the list
'energylist'.