Comments (1)
Closing this issue because I believe we figured out the problem with that script were the indices of the interfacial atoms only being true for CNTs of that dimension.
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Related Issues (20)
- Redundant functions in atom type parsing
- Forcefield object is not needed in Molecule instantiation HOT 1
- Missing forcefield parameter file implementation from AmberTools HOT 1
- Missing analytical Hessian calculation HOT 1
- Inconsistent kappa values calculated HOT 4
- Missing consideration of improper torsionals in energy calculations
- Consider hydrogenating every carbon base structure HOT 1
- 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
- Missing simple repeated molecule combination function
- Calculations using kappa HOT 5
- Consider a different recursive algorithm to accumulate the desired number of valence states in bond type assignment
- Redundant build code in molecule.py
- Should be able to remove zero modes more easily
- Major rework of forcefields needed
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