'None' : [],
'Coulomb' : ['rinv','rinvsq'],
'ReactionField' : ['rinv','rinvsq'],
- 'GeneralizedBorn' : ['rinv','r'],
'CubicSplineTable' : ['rinv','r','table'],
'Ewald' : ['rinv','rinvsq','r'],
}
'Coulomb' : 'Coul',
'Ewald' : 'Ew',
'ReactionField' : 'RF',
- 'GeneralizedBorn' : 'GB',
'CubicSplineTable' : 'CSTab',
'LennardJones' : 'LJ',
'Buckingham' : 'Bham',
return 0
# No need for LJ-only water optimization, or water optimization with implicit solvent.
- if('Water' in KernelGeom[0] and (KernelElec=='None' or 'GeneralizedBorn' in KernelElec)):
+ if('Water' in KernelGeom[0] and KernelElec=='None'):
return 0
# Non-matching table settings are pointless