#include <pbeparm.h>
Data Fields | |
| int | molid |
| int | setmolid |
| int | useDielMap |
| int | dielMapID |
| int | useKappaMap |
| int | kappaMapID |
| int | useChargeMap |
| int | chargeMapID |
| Vhal_PBEType | pbetype |
| int | setpbetype |
| Vbcfl | bcfl |
| int | setbcfl |
| int | nion |
| int | setnion |
| double | ionq [MAXION] |
| double | ionc [MAXION] |
| double | ionr [MAXION] |
| int | setion [MAXION] |
| double | pdie |
| int | setpdie |
| double | sdens |
| int | setsdens |
| double | sdie |
| int | setsdie |
| Vsurf_Meth | srfm |
| int | setsrfm |
| double | srad |
| int | setsrad |
| double | swin |
| int | setswin |
| double | temp |
| int | settemp |
| double | gamma |
| int | setgamma |
| PBEparm_calcEnergy | calcenergy |
| int | setcalcenergy |
| PBEparm_calcForce | calcforce |
| int | setcalcforce |
| int | numwrite |
| char | writestem [PBEPARM_MAXWRITE][VMAX_ARGLEN] |
| Vdata_Type | writetype [PBEPARM_MAXWRITE] |
| Vdata_Format | writefmt [PBEPARM_MAXWRITE] |
| int | writemat |
| int | setwritemat |
| char | writematstem [VMAX_ARGLEN] |
| int | writematflag |
| int | parsed |
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Boundary condition method |
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Energy calculation flag |
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Atomic forces calculation |
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Charge distribution map ID (if used) |
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Dielectric map ID (if used) |
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Surface tension for apolar energies/forces (in kJ/mol/A^2) |
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Counterion concentrations (in M) |
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Counterion charges (in e) |
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Counterion radii (in A) |
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Kappa map ID (if used) |
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Molecule ID to perform calculation on |
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Number of counterion species |
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Number of write statements encountered |
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Has this been filled with anything other than the default values? |
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Which version of the PBE are we solving? |
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Solute dielectric |
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Vacc sphere density |
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Solvent dielectric |
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Flag,
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Flag,
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Flag,
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Flag,
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Flag,
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Flag,
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Flag,
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Flag,
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Flag,
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Flag,
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Flag,
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Flag,
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Flag,
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Flag,
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Flag,
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Flag,
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Solvent radius |
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Surface calculation method |
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Cubic spline window |
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Temperature (in K) |
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Indicates whether we use an external charge distribution map |
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Indicates whether we use an external dielectric maps (note plural) |
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Indicates whether we use an external kappa map |
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File format to write data in |
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Write out the operator matrix?
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What matrix should we write:
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File stem to write mat |
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File stem to write data to |
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What data to write |
1.3.5