#include <vpbe.h>
Collaboration diagram for sVpbe:
Data Fields | |
| Vmem * | vmem |
| Valist * | alist |
| Vclist * | clist |
| Vacc * | acc |
| double | T |
| double | gamma |
| double | soluteDiel |
| double | solventDiel |
| double | solventRadius |
| double | bulkIonicStrength |
| double | maxIonRadius |
| int | numIon |
| double | ionConc [MAXION] |
| double | ionRadii [MAXION] |
| double | ionQ [MAXION] |
| double | xkappa |
| double | deblen |
| double | zkappa2 |
| double | zmagic |
| double | soluteCenter [3] |
| double | soluteRadius |
| double | soluteXlen |
| double | soluteYlen |
| double | soluteZlen |
| double | soluteCharge |
| int | paramFlag |
|
|
Accessibility object |
|
|
Atom (charge) list |
|
|
Bulk ionic strength (M) |
|
|
Atom location cell list |
|
|
Debye length (bulk) |
|
|
Apolar coefficient (kJ/mol/A/A) |
|
|
Concentration (M) of each species |
|
|
Charge (e) of each species |
|
|
Ionic radius (A) of each species |
|
|
Max ion radius (A; used for calculating accessiblity and defining volumes for ionic strength coeffcients) |
|
|
Total number of ion species |
|
|
Check to see if the parameters have been set |
|
|
Center of solute molecule (A) |
|
|
Charge of solute molecule (e) |
|
|
Solute dielectric constant (unitless) |
|
|
Radius of solute molecule (A) |
|
|
Solute length in x-direction |
|
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Solute length in y-direction |
|
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Solute length in z-direction |
|
|
Solvent dielectric constant (unitless) |
|
|
Solvent probe radius (angstroms) for accessibility; determining defining volumes for the dielectric coefficient |
|
|
Temperature (K) |
|
|
Memory management object |
|
|
Debye-Huckel parameter (bulk) |
|
|
Square of modified Debye-Huckel parameter (bulk) |
|
|
Delta function scaling parameter |
1.3.5