Candidate_v1.6.1
Candidate_v1.7.0
ChemicalSpaceEvaluator
Exclude_Hydrogens_annealWithBondGraph
ForceAnnealing_with_BondGraph_contraction-expansion
stable
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Last change
on this file since bd19c1 was 75237f, checked in by Frederik Heber <heber@…>, 9 years ago |
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Added regression test for parsing and saving potentials file.
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-
Property mode
set to
100644
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File size:
141 bytes
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| 1 | constant: energy_offset=-75.9843;
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| 2 | harmonic_bond: particle_type1=8, particle_type2=1, spring_constant=0.298268, equilibrium_distance=1.80579;
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