Candidate_v1.7.0
stable
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Last change
on this file since 9928ece was 55c494, checked in by Frederik Heber <frederik.heber@…>, 4 years ago |
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Added GeneratePotentialsAction.
- this generates all potential combinations for a given fragment.
- exposed PotentialFactory::getDefaultInstance() for constant instance
to be able to gather more information about the potential such as
the binding model.
- DOCU: Added documentation.
- TEST: Added regression test case.
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-
Property mode
set to
100644
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File size:
687 bytes
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| 1 | constant: energy_offset=0.1;
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| 2 | harmonic_angle: particle_type1=1, particle_type2=8, particle_type3=1, spring_constant=1, equilibrium_distance=0.1;
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| 3 | harmonic_bond: particle_type1=1, particle_type2=8, spring_constant=1, equilibrium_distance=1;
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| 4 | lennardjones: particle_type1=1, particle_type2=1, epsilon=1e-05, sigma=8.2;
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| 5 | lennardjones: particle_type1=1, particle_type2=8, epsilon=1e-05, sigma=8.2;
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| 6 | lennardjones: particle_type1=8, particle_type2=1, epsilon=1e-05, sigma=8.2;
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| 7 | morse: particle_type1=1, particle_type2=8, spring_constant=1, equilibrium_distance=1, dissociation_energy=0.1;
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| 8 | tersoff: particle_type1=1, particle_type2=8, A=3000, B=300, lambda=5, mu=3, beta=2, n=1, c=0.01, d=1, h=0.01;
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