#include <apolparm.h>
Data Fields | |
int | parsed |
double | grid [3] |
int | setgrid |
int | molid |
int | setmolid |
double | bconc |
int | setbconc |
double | sdens |
int | setsdens |
double | dpos |
int | setdpos |
double | press |
int | setpress |
Vsurf_Meth | srfm |
int | setsrfm |
double | srad |
int | setsrad |
double | swin |
int | setswin |
double | temp |
int | settemp |
double | gamma |
int | setgamma |
APOLparm_calcEnergy | calcenergy |
int | setcalcenergy |
APOLparm_calcForce | calcforce |
int | setcalcforce |
double | watsigma |
double | watepsilon |
double | sasa |
double | sav |
double | totForce [3] |
int | setwat |
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Vacc sphere density |
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Energy calculation flag |
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Atomic forces calculation |
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Atom position offset |
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Surface tension for apolar energies/forces (in kJ/mol/A^2) |
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Grid spacing |
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Molecule ID to perform calculation on |
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Flag: Has this structure been filled with anything other than the default values? (0 = no, 1 = yes) |
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Solvent pressure |
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Solvent accessible surface area for this calculation |
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Solvent accessible volume for this calculation |
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Vacc sphere density |
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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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Boolean for determining if a water parameter is supplied. Yes = 1, No = 0 |
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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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Total forces on x, y, z |
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Water oxygen Lennard-Jones well depth (kJ/mol) |
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Water oxygen Lennard-Jones radius (A) |