# Modifications to the AMBER94 force field for polyphosphates MASS CT 12.01 OS 16.00 P 30.97 H1 1.008 O2 16.00 O3 16.00 BOND CT-H1 340.000 1.090 from amber98 CT-OS 320.000 1.410 OS-P 230.000 1.61000 O2-P 525.000 1.480 O3-P 525.000 1.480 by analogy to O2 ANGLE H1-CT-OS 50.000 109.500 H1-CT-H1 35.000 109.500 CT-OS-P 100.000 120.500 O2-P -O2 140.000 119.900 O3-P -O3 140.000 119.90 by analogy to O2 OS-P -O2 100.000 108.230 OS-P -O3 100.000 108.23 by analogy to O2 OS-P -OS 45.000 102.600 P -OS-P 12.685 150.000 J Comp Chem 2003, 24, 1016-1025 DIHE H1-CT-OS-P 3 0.105 000.000 3.000 J Comp Chem 2003, 24, 1016-1025 O2-P -OS-CT 2 1.179 000.000 -3.000 J Comp Chem 2003, 24, 1016-1025 O2-P -OS-CT 2 -0.812 000.000 2.000 J Comp Chem 2003, 24, 1016-1025 CT-OS-P -OS 1 -1.560 0.0 1.0 J Comp Chem 2003, 24, 1016-1025 O2-P -OS-P 2 -0.709 0.0 2.0 J Comp Chem 2003, 24, 1016-1025 O3-P -OS-P 3 -0.255 0.0 3.0 J Comp Chem 2003, 24, 1016-1025 P -OS-P -OS 1 0.897 0.00 1.0 J Comp Chem 2003, 24, 1016-1025 NONBON H1 1.3870 0.0157 Veenstra et al JCC,8,(1992),963 O2 1.6612 0.2100 OPLS O3 1.6612 0.2100 OPLS - by analogy to O2 CT 1.9080 0.1094 Spellmeyer P 2.1000 0.2000 JCC,7,(1986),230; OS 1.6837 0.1700 OPLS ether