ForceFields::UFF::AtomicParams Class Reference
class to store atomic parameters for the Universal Force Field
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#include <Params.h>
List of all members.
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Public Attributes |
| double | r1 |
| | valence bond radius
|
| double | theta0 |
| | valence angle
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| double | x1 |
| | vdW characteristic length
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| double | D1 |
| | vdW atomic energy
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| double | zeta |
| | vdW scaling term
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| double | Z1 |
| | effective charge
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| double | V1 |
| | sp3 torsional barrier parameter
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| double | U1 |
| | torsional contribution for sp2-sp3 bonds
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| double | GMP_Xi |
| | GMP Electronegativity;.
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| double | GMP_Hardness |
| | GMP Hardness.
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| double | GMP_Radius |
| | GMP Radius value.
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Detailed Description
class to store atomic parameters for the Universal Force Field
Definition at line 16 of file Params.h.
Member Data Documentation
valence bond radius
Definition at line 18 of file Params.h.
valence angle
Definition at line 19 of file Params.h.
vdW characteristic length
Definition at line 20 of file Params.h.
vdW atomic energy
Definition at line 21 of file Params.h.
vdW scaling term
Definition at line 22 of file Params.h.
effective charge
Definition at line 23 of file Params.h.
sp3 torsional barrier parameter
Definition at line 24 of file Params.h.
torsional contribution for sp2-sp3 bonds
Definition at line 25 of file Params.h.
GMP Electronegativity;.
Definition at line 26 of file Params.h.
GMP Hardness.
Definition at line 27 of file Params.h.
GMP Radius value.
Definition at line 28 of file Params.h.
The documentation for this class was generated from the following file:
