Comments (3)
Refer to Numerical Recipes again or find another numerical methods resource.
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I think they are used primarily to determine the relative location from the minimum. For example if del E dot p < 0, where p is the search direction, then p is a descent direction. This can determine if we're past the minimum or haven't yet reached it.
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Again,this issue is a remnant of when minimization wasn't working correctly all the time. First derivative information may be used for specific line search methods, otherwise this issue should be ignored. Closing.
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Related Issues (20)
- Missing simple repeated molecule combination function
- Calculations using kappa HOT 5
- Program crashes on CNT generation for tubes with length != 3 and radius != 1 HOT 1
- Consider a different recursive algorithm to accumulate the desired number of valence states in bond type assignment
- Redundant build code in molecule.py
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- Missing analytical Hessian calculation HOT 1
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- Missing consideration of improper torsionals in energy calculations
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- Memory problem storing parameters from parsing, particular dihedral parameters. HOT 1
- Consider performing green's function coefficient calculation in separate package HOT 2
- Missing special consideration of special chemical groups in parameter assignment HOT 3
- Need to store 'grid' values based on parameterization, allow for plotting. HOT 1
- CNTs (armchair) have one section deformed initially
- Dihedral ff parameters do not get assigned as intended in some molecules
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