kjsavill WellFARe-FF issues - Githubissues

kjsavill / WellFARe-FF

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Resolve HMO solving method

#15 kjsavill opened 8 years ago
3
Include k_tors in Hessian fit

#14 kjsavill closed 8 years ago
1
Assign values of D, b for Morse potential in setup

#13 kjsavill opened 9 years ago
0
Overall fix - stop optimisations tending to large separation

#12 kjsavill opened 9 years ago
1
Add special case for 1,3-stretches in rings

#11 kjsavill closed 8 years ago
0
Fix force field hessian calculation for linear triatomics

#10 kjsavill opened 9 years ago
0
Expand bond dissociation functionality

#9 kjsavill opened 9 years ago
1
Include QM equilibrium energy in total

#8 kjsavill closed 9 years ago
1
Tidy up inversion force constants

#7 kjsavill closed 9 years ago
1
Include D3 coefficients and cutoff radii

#6 kjsavill opened 9 years ago
2
Tidy up hydrogen bonding

#5 kjsavill closed 9 years ago
0
Update string representations of FF potential classes

#4 kjsavill opened 9 years ago
0
Merge changes to FF potential classes into master

#3 kjsavill closed 9 years ago
0
Add bond angle and dihedral angle calculations

#2 kjsavill closed 9 years ago
0
Include test text file

#1 kjsavill closed 9 years ago
0