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Initial values | td+opt+vib | opt | vib freq | td | td+opt | td+opt+vib + child | |
Frostt99 | 1 | 2 | 3 | 4 | 5 | 6 | |
a30, angle | 109.5 | 113.0 | 108.9 | 115.9 | 109.9 | 113.1 | 113.0 |
a30, k | 140.0 | 150.0 | 171.1 | 166.9 | 95.4 | 139.7 | 172.2 |
a31, angle | 109.5 | 107.5 | 101.1 | 114.0 | 111.4 | 107.5 | 110.4 |
a31, k | 120.0 | 122.1 | 153.5 | 204.2 | 37.0 | 117.7 | 115.9 |
a30b, angle | 125.0 | 123.5 | |||||
a30b, k | 140.0 | 189.7 | |||||
run status | complete | complete | complete | complete | complete | complete |
*angle in degrees, k in kcal/mol/rad^2
Comparison of opt only targets' fits with change in forcebalance options
L2 penalty on the objective function for regularization.
penalty_additive: Factor for additive penalty function in objective function. Add a penalty to the objective function (e.g. L2 or L1 norm) with this prefactor. Using an additive penalty requires an assessment of the order of magnitude of the objective function, but it is closer to the
statistical concept of ridge or LASSO regression.
penalty_multiplicative: Factor for multiplicative penalty function in objective function.
Multiply the objective function by (1+X) where X is this value. Using an multiplicative penalty
works well for objective functions of any size but it is not equivalent to statistical regularization methods.
use_pvals: Bypass the transformation matrix (mvals) and use the physical parameters directly
Initial values | #2 in above table (default option of | |||
penalty_additive 1.0 | penalty_additive 0.0 penalty_multiplicative -1.0 | penalty_additive 0.0 penalty_multiplicative -1.0 use_pvals true | ||
a30, angle | 109.5 | 108.9 | 112.5 | -3.66E-04 |
a30, k | 140.0 | 171.1 | 150.6 | -4.62E-03 |
a31, angle | 109.5 | 101.1 | 105.6 | 4.26E-04 |
a31, k | 120.0 | 153.5 | 123.6 | 7.75E-05 |