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° | Charge<Atom|Res|Mol|Obj|All> | - |
Set/get the summed up charge |
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| | | Command | | Argument |
| Datatype | | Default | | Min | | Max | |
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| Format: | | Charge<Atom|Res|Mol|Obj|All> | Selection, | |
SELECTION | | - | | - |
| - | | |
| | e = Target net charge | | FLOAT | | - |
| - | | - | | |||
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| Python: | | Charge<Atom|Res|Mol|Obj|All>(selection1,e) resultlist = Charge<Atom|Res|Mol|Obj|All>(selection1) | | ||||||||||
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| Menu: | | Simulation
> Charge Analyze > Charge | | ||||||||||
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| Keys: | | <Home> - Display previous atom charge in the simulation HUD <End> - Display next atom charge in the simulation HUD | | ||||||||||
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| Related: | | ShowESP, Energy , Dipole |
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| Required: | |
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The Charge command gets or sets the net charge of the selected atoms.
If no charge is specified, the Charge
command returns the summed up net charge of the atom selection. The charge(s) of individual atoms are also displayed in the simulation
HUD.
If a target charge is specified explicitly,
the charges of the selected atoms are shifted such that the summed up net charge matches the target charge. Changes made to the atom charges this way stay valid until the next force field parameter assignment
(which is required after modifying the soup, e.g. by deleting atoms).
Example 1:
ChargeAtom 124
Get the charge of atom 124.
Example 2:
ChargeMol A
Get the net charge of molecule A.
Example 3:
charge = ChargeObj 3
Assign the net charge of object 3 to variable 'charge'.
Example 4:
chargelist() = ChargeAtom Mol A
Assign the charges of the atoms in molecule A to 'chargelist'.
Example 5:
chargelist() = ChargeRes Obj 1crn
Assign the net charges of the residues in object 1crn to 'chargelist'.
Example 6:
ChargeAtom 200,0
Set the charge of atom 200 to 0.
Example 7:
ChargeObj 1crn,1
Shift the charges in object 1crn such that the net charge is
1.
Example 8:
ChargeRes Obj 1crn,0
Shift the charges in all residues of object 1crn such that each residue has a net charge of
0.
Example 9:
ChargeAtom Obj 1crn,0
Set all atom charges in object 1crn to 0.