Research:AMOEBA NA

DMP-

Multipole
DMA: 
structure? GT with Na+/water
basis set 6-311G** (opt, SP)

ESP optimize (dipole and Q)
9 conformations, Na+water geometry
aug-cc-pvQZ (OPT, ESP) QZ structure is closer to crystal

VALENCE:
valence.x
Using Na+water+DMP geometry
Basis set, cc-pvtZ
length/angle manual opt
force constant: force fit

valence-torsion coupling
Using Na+water+DMP geometry
Basis set, cc-pvtZ/PCM

Torsion/Conformation energy
Basis set, cc-pvtZ/PCM for opt, aug-cc-pvqz (no PCM) for energy

Using gg, gt, tt 3 confomers to fit torsion?

Check the complete 2-D map?

Water-DMP interaction energy

Ion-DMP interaction?