Table 1 Parameters change of energy minimization of Na-MMT.
Number of water molecules | status | Valence (kcal/mol) | Valence (kcal/mol) | Non-bond (kcal/mol) | Non-bond (kcal/mol) | Total (kcal/mol) | ||||
|---|---|---|---|---|---|---|---|---|---|---|
Bonds | Angles | Torsions | vdWs | LR corr | Coulombs | |||||
32 | Before | 10,360.1 | 22,746.7 | 17.6 | 33,124.3 | − 433.7 | − 29.0 | − 119,055.1 | − 119,517.8 | − 86,393.5 |
After | 1063.9 | 17,991.1 | 22.9 | 19,078.0 | 607.4 | − 33.1 | − 133,572.1 | − 132,997.7 | − 113,919.8 | |
NPT | 4478.4 | 17,502.7 | 17.4 | 21,998.5 | 3303.7 |  | − 145,865.4 | − 142,561.7 | − 120,563.2 | |
64 | Before | 10,362.9 | 22,756.6 | 17.6 | 33,137.0 | 339.9 | − 34.0 | − 119,379.0 | − 119,073.1 | − 85,936.0 |
After | 1068.0 | 17,995.8 | 22.9 | 19,086.8 | 573.9 | − 33.2 | − 133,891.5 | − 133,350.8 | − 114,264.0 | |
NPT | 4248.3 | 17,286.7 | 17.9 | 21,552.9 | 3171.2 |  | − 145,275.6 | − 142,104.4 | − 120,551.5 | |
96 | Before | 10,362.3 | 22,755.0 | 17.6 | 33,134.9 | 568.0 | − 31.8 | − 119,594.8 | − 119,058.6 | − 85,923.7 |
After | 1074.8 | 18,031.8 | 22.8 | 19,129.4 | 563.1 | − 30.6 | − 134,181.7 | − 133,649.1 | − 114,519.7 | |
NPT | 4248.4 | 17,320.9 | 17.0 | 21,586.2 | 3082.7 |  | − 145,769.0 | − 142,686.3 | − 121,100.1 | |
