I have a simple question for the software. temperature and potential energy are very important parameters to judge whether simulation system is equilibrium. However, I construt a system of 300 water molecules, 300ps MD simulation was performed, using NVT (T=277.15K)ensemble. In general, 300ps is enough for the system achieving equilibrium. But i find the temperature and energy does not obtain a stable value, they are fluctuating in the simulation process and fluctuation range is big. The following figure and stable is temperature and energy change over time. I want to konw
whther the system is equilibrium, how to use temperature and energy to judge the water system is equilibrium.
time(fs) | potential energy | nobond energy | time(fs) | T/K |
288616 | -2705.2 | -3142.86 | 288616 | 246 |
288937 | -2720.25 | -3135.76 | 288937 | 245 |
289255 | -2721.28 | -3149.75 | 289255 | 243 |
289579 | -2697.25 | -3124.96 | 289579 | 242 |
289902 | -2703.14 | -3110.43 | 289902 | 240 |
290225 | -2705.49 | -3143.31 | 290225 | 249 |
290550 | -2722.98 | -3142.93 | 290550 | 244 |
290871 | -2667.75 | -3126.25 | 290871 | 247 |
291194 | -2757.9 | -3179.87 | 291194 | 244 |
291517 | -2677.48 | -3088.76 | 291517 | 257 |
291839 | -2713.29 | -3104.09 | 291839 | 240 |
292165 | -2706.07 | -3132.56 | 292165 | 249 |
292486 | -2677.07 | -3098.05 | 292486 | 242 |
292812 | -2719.84 | -3142.03 | 292812 | 248 |
293138 | -2651.29 | -3080.53 | 293138 | 261 |
293460 | -2685.71 | -3077.72 | 293460 | 244 |
293785 | -2657.92 | -3078.16 | 293785 | 251 |
294110 | -2702.81 | -3131.99 | 294110 | 241 |
294435 | -2683.87 | -3103.5 | 294435 | 261 |
294758 | -2697.1 | -3088.02 | 294758 | 234 |
295081 | -2666.91 | -3092.07 | 295081 | 251 |
295405 | -2698.59 | -3140.16 | 295405 | 241 |
295726 | -2714.93 | -3120.09 | 295726 | 238 |
296047 | -2706.39 | -3140.16 | 296047 | 257 |
296367 | -2705.33 | -3150.36 | 296367 | 233 |
296688 | -2688.6 | -3155.09 | 296688 | 240 |
297010 | -2712.32 | -3130.72 | 297010 | 246 |
297335 | -2700.18 | -3132.62 | 297335 | 242 |
297660 | -2658.84 | -3107.13 | 297660 | 247 |
297984 | -2676.66 | -3088.6 | 297984 | 249 |
298308 | -2701.23 | -3100.86 | 298308 | 242 |
298634 | -2684.25 | -3106.71 | 298634 | 244 |
298958 | -2686.41 | -3104.87 | 298958 | 251 |
299281 | -2677.1 | -3086.03 | 299281 | 243 |
299606 | -2717.26 | -3131.78 | 299606 | 246 |