###################################################################### ########################################################################## ### ### ### Tinker --- Software Tools for Molecular Design ### ## ## ## Version 25.6 December 2025 ## ## ## ## Copyright (c) Jay William Ponder 1990-2025 ## ### All Rights Reserved ### ### ### ########################################################################## ###################################################################### Additional Atom Definition Parameters : Type Class Symbol Description Atomic Mass Valence 1 1 O TIP4P Water O 8 15.995 3 2 2 H TIP4P Water H 1 1.008 1 3 3 M TIP4P Water M 0 0.000 1 Additional Bond Stretching Parameters : Atom Classes K(S) Length 1 2 1000.000 0.9572 1 3 1000.000 0.1500 Additional Angle Bending Parameters : Atom Classes K(B) Angle 2 1 2 100.000 104.520 2 1 3 100.000 52.260 Additional Atomic Partial Charge Parameters : Atom Type Charge 1 0.0000 2 0.5200 3 -1.0400 Additional van der Waals Parameters : Atom Class Size Epsilon Reduction 1 3.1536 0.1550 0.000 2 0.0000 0.0000 0.000 3 0.0000 0.0000 0.000 Limited Memory BFGS Quasi-Newton Optimization : QN Iter F Value G RMS F Move X Move Angle FG Call Comment 0 -12336.9614 1.1078 1 1 -12353.3241 0.2748 16.3627 0.0076 0.00 2 Success 2 -12354.7832 0.1242 1.4591 0.0026 20.95 3 Success 3 -12355.2870 0.0898 0.5038 0.0019 27.70 4 Success 4 -12355.6892 0.0970 0.4022 0.0025 39.41 5 Success 5 -12356.0239 0.0904 0.3347 0.0028 56.94 6 Success 6 -12356.3157 0.0730 0.2917 0.0024 61.22 7 Success 7 -12356.6574 0.0781 0.3418 0.0039 60.80 8 Success 8 -12356.9619 0.1005 0.3044 0.0045 66.67 9 Success 9 -12357.2832 0.0735 0.3213 0.0037 72.08 10 Success 10 -12357.6404 0.0752 0.3572 0.0054 68.13 11 Success 11 -12357.8900 0.1010 0.2496 0.0051 71.25 12 Success 12 -12358.1397 0.0681 0.2497 0.0030 73.73 13 Success 13 -12358.4386 0.0642 0.2989 0.0049 69.35 14 Success 14 -12358.6649 0.0887 0.2263 0.0048 72.91 15 Success 15 -12358.9676 0.0747 0.3026 0.0060 78.46 16 Success 16 -12359.2954 0.0816 0.3278 0.0066 76.02 17 Success 17 -12359.6391 0.0725 0.3437 0.0066 76.87 18 Success 18 -12360.0046 0.0889 0.3654 0.0067 72.96 19 Success 19 -12360.3495 0.1129 0.3449 0.0067 71.79 20 Success 20 -12360.6883 0.0726 0.3389 0.0028 64.66 21 Success 21 -12360.9632 0.0645 0.2749 0.0038 67.46 22 Success 22 -12361.2141 0.0744 0.2509 0.0039 67.30 23 Success 23 -12361.4834 0.0866 0.2693 0.0060 73.54 24 Success 24 -12361.7206 0.0645 0.2372 0.0049 77.11 25 Success 25 -12361.9194 0.0630 0.1988 0.0030 63.32 26 Success 26 -12362.0834 0.0697 0.1640 0.0047 75.34 27 Success 27 -12362.2677 0.0551 0.1843 0.0027 67.54 28 Success 28 -12362.4410 0.0591 0.1733 0.0040 69.97 29 Success 29 -12362.5710 0.0578 0.1300 0.0026 69.69 30 Success 30 -12362.7202 0.0503 0.1492 0.0033 74.40 31 Success 31 -12362.8969 0.0650 0.1767 0.0052 73.44 32 Success 32 -12363.0592 0.0634 0.1623 0.0047 76.56 33 Success 33 -12363.2064 0.0539 0.1471 0.0034 77.07 34 Success 34 -12363.4141 0.0568 0.2077 0.0051 74.27 35 Success 35 -12363.5977 0.0697 0.1837 0.0066 78.45 36 Success 36 -12363.8079 0.0658 0.2102 0.0061 78.96 37 Success 37 -12364.0201 0.0795 0.2121 0.0066 78.57 38 Success 38 -12364.3063 0.0657 0.2863 0.0053 75.72 39 Success 39 -12364.6009 0.0825 0.2945 0.0066 75.25 40 Success 40 -12364.9435 0.0795 0.3427 0.0066 77.21 41 Success 41 -12365.3391 0.0892 0.3956 0.0066 75.15 42 Success 42 -12365.7731 0.0969 0.4340 0.0066 75.88 43 Success 43 -12366.3772 0.1071 0.6041 0.0066 72.08 44 Success 44 -12366.8945 0.1191 0.5173 0.0066 76.40 45 Success 45 -12367.5980 0.1238 0.7035 0.0066 71.24 46 Success 46 -12368.0105 0.1275 0.4126 0.0066 78.12 47 Success 47 -12368.6611 0.1148 0.6506 0.0033 60.49 48 Success 48 -12369.4231 0.1222 0.7619 0.0057 59.69 49 Success 49 -12369.9552 0.1069 0.5321 0.0054 61.57 50 Success 50 -12370.2908 0.1017 0.3357 0.0038 68.63 51 Success 51 -12370.6382 0.0820 0.3474 0.0023 59.29 52 Success 52 -12371.0165 0.0865 0.3783 0.0061 69.65 53 Success 53 -12371.2516 0.1129 0.2351 0.0046 66.86 54 Success 54 -12371.5187 0.0664 0.2670 0.0017 62.22 55 Success 55 -12371.7937 0.0603 0.2750 0.0040 65.40 56 Success 56 -12371.9956 0.0736 0.2020 0.0034 70.33 57 Success 57 -12372.2753 0.0700 0.2797 0.0057 75.96 58 Success 58 -12372.5728 0.0799 0.2974 0.0066 74.96 59 Success 59 -12372.8578 0.0830 0.2850 0.0064 76.02 60 Success 60 -12373.1740 0.0812 0.3162 0.0041 70.17 61 Success 61 -12373.5400 0.0814 0.3659 0.0050 67.39 62 Success 62 -12373.7824 0.1078 0.2424 0.0045 65.96 63 Success 63 -12374.0142 0.0584 0.2318 0.0023 68.08 64 Success 64 -12374.1419 0.0651 0.1277 0.0040 71.46 65 Success 65 -12374.2582 0.0623 0.1163 0.0032 72.65 66 Success 66 -12374.3823 0.0445 0.1242 0.0019 66.06 67 Success 67 -12374.4819 0.0381 0.0996 0.0026 70.10 68 Success 68 -12374.5627 0.0456 0.0808 0.0024 69.72 69 Success 69 -12374.6564 0.0420 0.0937 0.0031 73.23 70 Success 70 -12374.7310 0.0373 0.0746 0.0021 70.29 71 Success 71 -12374.8006 0.0347 0.0696 0.0020 69.25 72 Success 72 -12374.8716 0.0395 0.0710 0.0025 71.36 73 Success 73 -12374.9496 0.0403 0.0780 0.0035 75.80 74 Success 74 -12375.0231 0.0354 0.0735 0.0030 76.62 75 Success 75 -12375.1039 0.0369 0.0808 0.0034 75.76 76 Success 76 -12375.1960 0.0540 0.0921 0.0048 76.74 77 Success 77 -12375.3052 0.0434 0.1091 0.0045 80.52 78 Success 78 -12375.4394 0.0476 0.1343 0.0055 78.29 79 Success 79 -12375.5889 0.0659 0.1494 0.0066 80.36 80 Success 80 -12375.7650 0.0669 0.1761 0.0066 82.85 81 Success 81 -12375.9651 0.0778 0.2000 0.0066 81.76 82 Success 82 -12376.2309 0.0732 0.2659 0.0066 80.48 83 Success 83 -12376.5538 0.1001 0.3228 0.0061 72.67 84 Success 84 -12376.9047 0.0871 0.3509 0.0055 72.75 85 Success 85 -12377.2338 0.0711 0.3291 0.0025 56.70 86 Success 86 -12377.5458 0.0764 0.3120 0.0036 55.73 87 Success 87 -12377.7503 0.0908 0.2045 0.0047 71.20 88 Success 88 -12377.9242 0.0685 0.1738 0.0054 80.85 89 Success 89 -12378.1204 0.0657 0.1962 0.0045 73.44 90 Success 90 -12378.2954 0.0564 0.1751 0.0025 67.89 91 Success 91 -12378.5271 0.0596 0.2317 0.0047 71.04 92 Success 92 -12378.7612 0.1004 0.2341 0.0066 73.68 93 Success 93 -12379.0444 0.0750 0.2832 0.0051 78.74 94 Success 94 -12379.4185 0.0808 0.3740 0.0066 73.82 95 Success 95 -12379.7758 0.1259 0.3573 0.0067 72.63 96 Success 96 -12380.2467 0.1039 0.4709 0.0040 69.01 97 Success 97 -12380.7943 0.0936 0.5476 0.0048 64.64 98 Success 98 -12381.2289 0.1253 0.4346 0.0055 63.23 99 Success 99 -12381.5951 0.0884 0.3661 0.0028 63.75 100 Success 100 -12381.8210 0.0870 0.2260 0.0056 74.69 101 Success 101 -12382.0226 0.0867 0.2015 0.0035 68.54 102 Success 102 -12382.2427 0.0598 0.2201 0.0021 62.69 103 Success 103 -12382.4293 0.0521 0.1866 0.0031 67.99 104 Success 104 -12382.6101 0.0774 0.1808 0.0041 68.01 105 Success 105 -12382.7763 0.0585 0.1662 0.0042 76.25 106 Success 106 -12382.8863 0.0415 0.1100 0.0018 67.84 107 Success 107 -12382.9948 0.0412 0.1085 0.0023 62.69 108 Success 108 -12383.0732 0.0636 0.0784 0.0029 69.96 109 Success 109 -12383.1573 0.0367 0.0841 0.0019 75.85 110 Success 110 -12383.2282 0.0318 0.0709 0.0021 68.62 111 Success 111 -12383.2821 0.0389 0.0540 0.0020 71.41 112 Success 112 -12383.3494 0.0361 0.0673 0.0028 75.50 113 Success 113 -12383.4060 0.0359 0.0565 0.0024 73.24 114 Success 114 -12383.4507 0.0279 0.0447 0.0015 70.61 115 Success 115 -12383.4885 0.0265 0.0379 0.0012 65.15 116 Success 116 -12383.5315 0.0332 0.0429 0.0020 69.23 117 Success 117 -12383.5716 0.0291 0.0401 0.0023 76.43 118 Success 118 -12383.6035 0.0237 0.0319 0.0015 75.41 119 Success 119 -12383.6448 0.0257 0.0413 0.0024 73.59 120 Success 120 -12383.6808 0.0421 0.0360 0.0029 75.72 121 Success 121 -12383.7217 0.0277 0.0409 0.0017 78.77 122 Success 122 -12383.7745 0.0275 0.0527 0.0027 74.85 123 Success 123 -12383.8226 0.0404 0.0482 0.0031 78.09 124 Success 124 -12383.8921 0.0391 0.0695 0.0044 82.28 125 Success 125 -12383.9809 0.0480 0.0888 0.0058 81.19 126 Success 126 -12384.0790 0.0462 0.0981 0.0053 79.91 127 Success 127 -12384.2013 0.0422 0.1223 0.0024 66.51 128 Success 128 -12384.3255 0.0535 0.1241 0.0031 64.51 129 Success 129 -12384.4189 0.0551 0.0935 0.0032 73.50 130 Success 130 -12384.5068 0.0377 0.0879 0.0020 73.92 131 Success 131 -12384.5998 0.0446 0.0930 0.0040 73.75 132 Success 132 -12384.6864 0.0553 0.0866 0.0032 73.32 133 Success 133 -12384.8020 0.0441 0.1157 0.0033 76.52 134 Success 134 -12384.9061 0.0445 0.1040 0.0043 74.41 135 Success 135 -12384.9683 0.0388 0.0623 0.0015 67.82 136 Success 136 -12385.0381 0.0342 0.0697 0.0014 65.18 137 Success 137 -12385.1131 0.0522 0.0750 0.0033 71.71 138 Success 138 -12385.1816 0.0348 0.0685 0.0024 75.50 139 Success 139 -12385.2295 0.0309 0.0479 0.0010 61.72 140 Success 140 -12385.2994 0.0313 0.0699 0.0021 68.30 141 Success 141 -12385.3687 0.0587 0.0693 0.0037 72.27 142 Success 142 -12385.4445 0.0360 0.0758 0.0025 78.27 143 Success 143 -12385.5114 0.0322 0.0669 0.0022 72.73 144 Success 144 -12385.5759 0.0503 0.0644 0.0035 72.83 145 Success 145 -12385.6400 0.0484 0.0641 0.0036 79.65 146 Success 146 -12385.7163 0.0509 0.0763 0.0017 66.07 147 Success 147 -12385.7953 0.0383 0.0790 0.0018 72.29 148 Success 148 -12385.8697 0.0434 0.0743 0.0030 73.15 149 Success 149 -12385.9386 0.0543 0.0690 0.0039 78.14 150 Success 150 -12386.0179 0.0415 0.0793 0.0016 71.62 151 Success 151 -12386.1145 0.0363 0.0967 0.0031 72.14 152 Success 152 -12386.1750 0.0407 0.0604 0.0022 72.13 153 Success 153 -12386.2441 0.0351 0.0691 0.0027 76.31 154 Success 154 -12386.3106 0.0375 0.0665 0.0028 71.84 155 Success 155 -12386.3558 0.0340 0.0452 0.0018 70.91 156 Success 156 -12386.3907 0.0271 0.0349 0.0010 67.72 157 Success 157 -12386.4323 0.0267 0.0415 0.0019 70.22 158 Success 158 -12386.4669 0.0326 0.0346 0.0024 72.49 159 Success 159 -12386.4995 0.0285 0.0326 0.0019 76.63 160 Success 160 -12386.5281 0.0213 0.0286 0.0010 69.79 161 Success 161 -12386.5544 0.0213 0.0263 0.0015 70.57 162 Success 162 -12386.5748 0.0293 0.0204 0.0017 73.25 163 Success 163 -12386.5955 0.0185 0.0208 0.0009 73.86 164 Success 164 -12386.6189 0.0179 0.0234 0.0014 69.35 165 Success 165 -12386.6365 0.0230 0.0176 0.0013 72.78 166 Success 166 -12386.6600 0.0186 0.0235 0.0019 78.06 167 Success 167 -12386.6813 0.0234 0.0213 0.0021 75.61 168 Success 168 -12386.7008 0.0193 0.0195 0.0015 76.30 169 Success 169 -12386.7168 0.0173 0.0160 0.0009 70.42 170 Success 170 -12386.7365 0.0192 0.0197 0.0015 72.36 171 Success 171 -12386.7547 0.0231 0.0181 0.0020 77.49 172 Success 172 -12386.7724 0.0182 0.0177 0.0014 79.67 173 Success 173 -12386.7953 0.0177 0.0229 0.0021 76.43 174 Success 174 -12386.8131 0.0300 0.0178 0.0024 77.49 175 Success 175 -12386.8341 0.0191 0.0209 0.0013 79.63 176 Success 176 -12386.8584 0.0182 0.0243 0.0018 74.27 177 Success 177 -12386.8775 0.0238 0.0191 0.0019 77.90 178 Success 178 -12386.9025 0.0201 0.0250 0.0026 81.03 179 Success 179 -12386.9273 0.0239 0.0247 0.0024 77.39 180 Success 180 -12386.9511 0.0210 0.0238 0.0019 77.37 181 Success 181 -12386.9717 0.0195 0.0206 0.0012 73.32 182 Success 182 -12386.9969 0.0225 0.0252 0.0020 74.51 183 Success 183 -12387.0216 0.0248 0.0247 0.0026 78.92 184 Success 184 -12387.0436 0.0207 0.0220 0.0015 78.50 185 Success 185 -12387.0728 0.0215 0.0292 0.0024 77.20 186 Success 186 -12387.1005 0.0358 0.0277 0.0029 77.60 187 Success 187 -12387.1345 0.0244 0.0341 0.0018 79.77 188 Success 188 -12387.1756 0.0240 0.0410 0.0026 75.51 189 Success 189 -12387.2061 0.0354 0.0305 0.0020 73.37 190 Success 190 -12387.2424 0.0260 0.0364 0.0018 78.12 191 Success 191 -12387.2822 0.0248 0.0398 0.0017 67.29 192 Success 192 -12387.3069 0.0329 0.0247 0.0020 74.36 193 Success 193 -12387.3310 0.0228 0.0241 0.0017 80.78 194 Success 194 -12387.3544 0.0263 0.0234 0.0022 76.23 195 Success 195 -12387.3745 0.0210 0.0201 0.0019 79.83 196 Success 196 -12387.3915 0.0283 0.0170 0.0014 71.36 197 Success 197 -12387.4074 0.0166 0.0159 0.0007 74.48 198 Success 198 -12387.4230 0.0146 0.0156 0.0010 68.85 199 Success 199 -12387.4352 0.0185 0.0122 0.0010 72.07 200 Success 200 -12387.4495 0.0171 0.0143 0.0015 76.74 201 Success 201 -12387.4612 0.0149 0.0117 0.0010 74.72 202 Success 202 -12387.4717 0.0131 0.0104 0.0009 71.14 203 Success 203 -12387.4810 0.0141 0.0094 0.0008 70.54 204 Success 204 -12387.4907 0.0151 0.0096 0.0011 73.58 205 Success 205 -12387.4988 0.0116 0.0081 0.0009 75.45 206 Success 206 -12387.5051 0.0108 0.0064 0.0007 73.02 207 Success 207 -12387.5121 0.0127 0.0070 0.0010 73.74 208 Success 208 -12387.5186 0.0129 0.0065 0.0010 76.30 209 Success 209 -12387.5242 0.0094 0.0055 0.0006 74.05 210 SmallGrad LBFGS -- Normal Termination due to SmallGrad Final Function Value : -12387.5242 Final RMS Gradient : 0.0094 Final Gradient Norm : 0.5946 ###################################################################### ########################################################################## ### ### ### Tinker --- Software Tools for Molecular Design ### ## ## ## Version 25.6 December 2025 ## ## ## ## Copyright (c) Jay William Ponder 1990-2025 ## ### All Rights Reserved ### ### ### ########################################################################## ###################################################################### Additional Atom Definition Parameters : Type Class Symbol Description Atomic Mass Valence 1 1 O TIP4P Water O 8 15.995 3 2 2 H TIP4P Water H 1 1.008 1 3 3 M TIP4P Water M 0 0.000 1 Additional Bond Stretching Parameters : Atom Classes K(S) Length 1 2 1000.000 0.9572 1 3 1000.000 0.1500 Additional Angle Bending Parameters : Atom Classes K(B) Angle 2 1 2 100.000 104.520 2 1 3 100.000 52.260 Additional Atomic Partial Charge Parameters : Atom Type Charge 1 0.0000 2 0.5200 3 -1.0400 Additional van der Waals Parameters : Atom Class Size Epsilon Reduction 1 3.1536 0.1550 0.000 2 0.0000 0.0000 0.000 3 0.0000 0.0000 0.000 Molecular Dynamics Trajectory via Modified Beeman Algorithm Average Values for the Last 100 Out of 100 Dynamics Steps Simulation Time 0.2000 Picosecond Total Energy -10203.4994 Kcal/mole (+/- 216.2690) Potential Energy -11263.6654 Kcal/mole (+/- 235.5900) Kinetic Energy 1060.1659 Kcal/mole (+/- 109.1008) Temperature 177.92 Kelvin (+/- 18.31) Pressure -212.57 Atmosphere (+/- 990.89) Density 0.9991 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 200 Dynamics Steps Simulation Time 0.4000 Picosecond Total Energy -9619.6307 Kcal/mole (+/- 130.3839) Potential Energy -10889.9093 Kcal/mole (+/- 73.4416) Kinetic Energy 1270.2786 Kcal/mole (+/- 60.0631) Temperature 213.18 Kelvin (+/- 10.08) Pressure -691.39 Atmosphere (+/- 196.37) Density 0.9991 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 300 Dynamics Steps Simulation Time 0.6000 Picosecond Total Energy -9244.7678 Kcal/mole (+/- 92.6305) Potential Energy -10669.4277 Kcal/mole (+/- 63.1131) Kinetic Energy 1424.6600 Kcal/mole (+/- 34.1297) Temperature 239.09 Kelvin (+/- 5.73) Pressure -433.17 Atmosphere (+/- 261.83) Density 0.9991 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 400 Dynamics Steps Simulation Time 0.8000 Picosecond Total Energy -8941.0723 Kcal/mole (+/- 72.2502) Potential Energy -10496.3606 Kcal/mole (+/- 50.3974) Kinetic Energy 1555.2882 Kcal/mole (+/- 31.6789) Temperature 261.01 Kelvin (+/- 5.32) Pressure 347.43 Atmosphere (+/- 373.86) Density 0.9991 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 500 Dynamics Steps Simulation Time 1.0000 Picosecond Total Energy -8777.2581 Kcal/mole (+/- 39.5785) Potential Energy -10405.0174 Kcal/mole (+/- 24.6034) Kinetic Energy 1627.7594 Kcal/mole (+/- 31.4285) Temperature 273.18 Kelvin (+/- 5.27) Pressure 246.72 Atmosphere (+/- 338.93) Density 0.9991 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 500 Dynamics Steps Current Time 1.0000 Picosecond Current Potential -10405.8530 Kcal/mole Current Kinetic 1673.4335 Kcal/mole Lattice Lengths 31.050000 31.050000 31.050000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 1 Coordinate File tip4p.arc Average Values for the Last 100 Out of 600 Dynamics Steps Simulation Time 1.2000 Picosecond Total Energy -8695.5518 Kcal/mole (+/- 25.8571) Potential Energy -10352.3560 Kcal/mole (+/- 26.0298) Kinetic Energy 1656.8042 Kcal/mole (+/- 29.7384) Temperature 278.05 Kelvin (+/- 4.99) Pressure 407.53 Atmosphere (+/- 103.82) Density 0.9991 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 700 Dynamics Steps Simulation Time 1.4000 Picosecond Total Energy -8640.0103 Kcal/mole (+/- 12.6052) Potential Energy -10289.8412 Kcal/mole (+/- 22.1276) Kinetic Energy 1649.8309 Kcal/mole (+/- 18.4172) Temperature 276.88 Kelvin (+/- 3.09) Pressure 108.30 Atmosphere (+/- 260.10) Density 0.9991 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 800 Dynamics Steps Simulation Time 1.6000 Picosecond Total Energy -8619.5732 Kcal/mole (+/- 11.3199) Potential Energy -10280.0584 Kcal/mole (+/- 21.7411) Kinetic Energy 1660.4853 Kcal/mole (+/- 23.2641) Temperature 278.67 Kelvin (+/- 3.90) Pressure -105.60 Atmosphere (+/- 464.71) Density 0.9991 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 900 Dynamics Steps Simulation Time 1.8000 Picosecond Total Energy -8556.3827 Kcal/mole (+/- 24.9441) Potential Energy -10233.2648 Kcal/mole (+/- 27.0313) Kinetic Energy 1676.8821 Kcal/mole (+/- 26.1577) Temperature 281.42 Kelvin (+/- 4.39) Pressure -360.08 Atmosphere (+/- 246.89) Density 0.9991 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 1000 Dynamics Steps Simulation Time 2.0000 Picosecond Total Energy -8478.7313 Kcal/mole (+/- 25.2383) Potential Energy -10182.7366 Kcal/mole (+/- 31.3128) Kinetic Energy 1704.0053 Kcal/mole (+/- 20.9787) Temperature 285.97 Kelvin (+/- 3.52) Pressure 120.41 Atmosphere (+/- 311.97) Density 0.9991 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 1000 Dynamics Steps Current Time 2.0000 Picosecond Current Potential -10123.3220 Kcal/mole Current Kinetic 1689.3877 Kcal/mole Lattice Lengths 31.050000 31.050000 31.050000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 2 Coordinate File tip4p.arc Average Values for the Last 100 Out of 1100 Dynamics Steps Simulation Time 2.2000 Picosecond Total Energy -8412.1867 Kcal/mole (+/- 9.5113) Potential Energy -10158.8338 Kcal/mole (+/- 21.3657) Kinetic Energy 1746.6471 Kcal/mole (+/- 22.6872) Temperature 293.13 Kelvin (+/- 3.81) Pressure 887.10 Atmosphere (+/- 410.04) Density 0.9991 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 1200 Dynamics Steps Simulation Time 2.4000 Picosecond Total Energy -8439.0414 Kcal/mole (+/- 10.4375) Potential Energy -10168.2619 Kcal/mole (+/- 16.9090) Kinetic Energy 1729.2205 Kcal/mole (+/- 21.4859) Temperature 290.20 Kelvin (+/- 3.61) Pressure 744.28 Atmosphere (+/- 138.10) Density 0.9991 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 1300 Dynamics Steps Simulation Time 2.6000 Picosecond Total Energy -8413.4068 Kcal/mole (+/- 12.6141) Potential Energy -10136.5642 Kcal/mole (+/- 24.9761) Kinetic Energy 1723.1574 Kcal/mole (+/- 21.3542) Temperature 289.19 Kelvin (+/- 3.58) Pressure 268.92 Atmosphere (+/- 257.38) Density 0.9991 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 1400 Dynamics Steps Simulation Time 2.8000 Picosecond Total Energy -8385.6916 Kcal/mole (+/- 13.3612) Potential Energy -10139.4587 Kcal/mole (+/- 25.5950) Kinetic Energy 1753.7671 Kcal/mole (+/- 22.4969) Temperature 294.32 Kelvin (+/- 3.78) Pressure 65.51 Atmosphere (+/- 229.53) Density 0.9991 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 1500 Dynamics Steps Simulation Time 3.0000 Picosecond Total Energy -8360.0081 Kcal/mole (+/- 24.3936) Potential Energy -10082.8991 Kcal/mole (+/- 30.2302) Kinetic Energy 1722.8910 Kcal/mole (+/- 19.6941) Temperature 289.14 Kelvin (+/- 3.31) Pressure 131.81 Atmosphere (+/- 261.76) Density 0.9991 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 1500 Dynamics Steps Current Time 3.0000 Picosecond Current Potential -10072.3107 Kcal/mole Current Kinetic 1728.2726 Kcal/mole Lattice Lengths 31.050000 31.050000 31.050000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 3 Coordinate File tip4p.arc Average Values for the Last 100 Out of 1600 Dynamics Steps Simulation Time 3.2000 Picosecond Total Energy -8319.3110 Kcal/mole (+/- 18.4584) Potential Energy -10059.7121 Kcal/mole (+/- 23.7216) Kinetic Energy 1740.4011 Kcal/mole (+/- 25.9511) Temperature 292.08 Kelvin (+/- 4.36) Pressure -223.81 Atmosphere (+/- 205.48) Density 0.9991 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 1700 Dynamics Steps Simulation Time 3.4000 Picosecond Total Energy -8260.3285 Kcal/mole (+/- 13.7305) Potential Energy -10031.2811 Kcal/mole (+/- 23.8681) Kinetic Energy 1770.9527 Kcal/mole (+/- 22.0477) Temperature 297.21 Kelvin (+/- 3.70) Pressure -244.65 Atmosphere (+/- 283.58) Density 0.9991 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 1800 Dynamics Steps Simulation Time 3.6000 Picosecond Total Energy -8190.9277 Kcal/mole (+/- 25.1623) Potential Energy -9948.2718 Kcal/mole (+/- 28.7352) Kinetic Energy 1757.3441 Kcal/mole (+/- 18.5218) Temperature 294.92 Kelvin (+/- 3.11) Pressure -281.48 Atmosphere (+/- 249.98) Density 0.9991 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 1900 Dynamics Steps Simulation Time 3.8000 Picosecond Total Energy -8216.5122 Kcal/mole (+/- 10.3348) Potential Energy -9966.6001 Kcal/mole (+/- 21.4839) Kinetic Energy 1750.0879 Kcal/mole (+/- 23.4817) Temperature 293.71 Kelvin (+/- 3.94) Pressure -270.41 Atmosphere (+/- 125.88) Density 0.9991 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 2000 Dynamics Steps Simulation Time 4.0000 Picosecond Total Energy -8231.6643 Kcal/mole (+/- 14.6038) Potential Energy -9988.3539 Kcal/mole (+/- 24.3869) Kinetic Energy 1756.6896 Kcal/mole (+/- 24.3585) Temperature 294.81 Kelvin (+/- 4.09) Pressure 84.99 Atmosphere (+/- 189.58) Density 0.9991 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 2000 Dynamics Steps Current Time 4.0000 Picosecond Current Potential -9955.1999 Kcal/mole Current Kinetic 1750.2864 Kcal/mole Lattice Lengths 31.050000 31.050000 31.050000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 4 Coordinate File tip4p.arc