#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) |
1.3.4