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#37099 - 08/16/18 05:39 PM how to deal with the corsol output
Yonglan Liu Offline
Forum Member

Registered: 07/10/17
Posts: 22
Loc: Ohio
Hi,
I am calculate the residence time of water molecules around a specific atom.
the output series is as follows:

0 16.67632368
10 0.656
20 0.323323323
30 0.189378758
40 0.140421264
50 0.110441767
60 9.25E-02
70 7.95E-02
80 7.25E-02
90 7.16E-02
100 8.27E-02
110 7.17E-02
120 6.57E-02
130 6.58E-02
140 5.88E-02
150 5.88E-02
160 7.01E-02
170 3.96E-02
180 4.68E-02
190 5.19E-02
200 5.71E-02
210 5.92E-02
220 6.54E-02
230 5.01E-02
240 4.81E-02
250 4.71E-02
260 5.54E-02
270 4.83E-02
280 4.83E-02
290 4.32E-02
300 5.25E-02
310 4.54E-02
320 5.26E-02
330 5.17E-02
340 6.62E-02
350 5.28E-02
360 4.56E-02
370 3.84E-02
380 4.47E-02
390 3.33E-02
400 4.47E-02
410 5.31E-02
420 3.86E-02
430 5.01E-02
440 5.12E-02
450 3.97E-02
460 4.61E-02
470 5.14E-02
480 4.41E-02
490 3.99E-02
500 4.31E-02
510 3.89E-02
520 4.32E-02
530 5.17E-02
540 3.70E-02
550 3.59E-02
560 4.23E-02
570 4.77E-02
580 4.35E-02
590 4.56E-02
600 4.36E-02
610 3.94E-02
620 4.47E-02
630 3.52E-02
640 5.23E-02
650 3.31E-02
660 4.39E-02
670 4.39E-02
680 3.97E-02
690 3.86E-02
700 3.97E-02
710 4.30E-02
720 4.31E-02
730 4.42E-02
740 4.31E-02
750 3.78E-02
760 4.11E-02
770 3.25E-02
780 4.98E-02
790 4.88E-02
800 4.56E-02
810 4.13E-02
820 4.46E-02
830 4.14E-02
840 4.69E-02
850 5.35E-02
860 5.14E-02
870 4.70E-02
880 4.27E-02
890 3.95E-02
900 5.49E-02
910 4.07E-02
920 4.40E-02
930 4.52E-02
940 3.64E-02
950 3.75E-02
960 3.31E-02
970 4.65E-02
980 4.98E-02
990 4.55E-02
1000 4.00E-02
1010 4.11E-02
1020 3.34E-02
1030 4.23E-02
1040 4.68E-02
1050 4.91E-02
1060 4.36E-02
1070 3.58E-02
1080 4.59E-02
1090 4.04E-02
1100 4.15E-02
1110 3.93E-02
1120 3.49E-02
1130 3.72E-02
1140 4.96E-02
1150 3.61E-02
1160 3.62E-02
1170 4.41E-02
1180 4.87E-02
1190 4.54E-02
1200 3.86E-02
1210 3.18E-02
1220 4.78E-02
1230 4.90E-02
1240 4.45E-02
1250 4.68E-02
1260 2.97E-02
1270 3.55E-02
1280 3.32E-02
1290 4.13E-02
1300 4.25E-02
1310 3.56E-02
1320 4.03E-02
1330 4.26E-02
1340 3.46E-02
1350 4.39E-02
1360 5.09E-02
1370 5.21E-02
1380 5.10E-02
1390 3.83E-02
1400 4.41E-02
1410 5.58E-02
1420 4.54E-02
1430 2.68E-02
1440 4.20E-02
1450 3.27E-02
1460 4.33E-02
1470 3.86E-02
1480 5.16E-02
1490 4.46E-02
1500 3.41E-02
1510 3.88E-02
1520 3.65E-02
1530 5.42E-02
1540 4.49E-02
1550 4.61E-02
1560 3.67E-02
1570 5.81E-02
1580 4.51E-02
1590 3.44E-02
1600 3.80E-02
1610 4.40E-02
1620 4.29E-02
1630 4.42E-02
1640 4.66E-02
1650 4.31E-02
1660 5.03E-02
1670 4.08E-02
1680 5.04E-02
1690 3.97E-02
1700 4.57E-02
1710 4.34E-02
1720 4.10E-02
1730 4.71E-02
1740 4.23E-02
1750 4.00E-02
1760 4.24E-02
1770 4.85E-02
1780 4.62E-02
1790 3.28E-02
1800 4.26E-02
1810 3.66E-02
1820 5.25E-02
1830 4.89E-02
1840 3.06E-02
1850 3.92E-02
1860 3.68E-02
1870 2.95E-02
1880 4.06E-02
1890 4.31E-02
1900 4.44E-02
1910 4.20E-02
1920 3.83E-02
1930 4.46E-02
1940 3.84E-02
1950 4.71E-02
1960 5.09E-02
1970 4.35E-02
1980 3.86E-02
1990 4.24E-02
2000 3.75E-02
2010 4.50E-02
2020 5.01E-02
2030 3.38E-02
2040 6.27E-02
2050 4.77E-02
2060 4.15E-02
2070 3.65E-02
2080 4.16E-02
2090 4.67E-02
2100 3.92E-02
2110 4.81E-02
2120 3.68E-02
2130 3.68E-02
2140 4.70E-02
2150 3.05E-02
2160 3.82E-02
2170 5.87E-02
2180 3.32E-02
2190 2.81E-02
2200 3.71E-02
2210 3.97E-02
2220 5.13E-02
2230 3.47E-02
2240 3.60E-02
2250 3.99E-02
2260 3.10E-02
2270 4.26E-02
2280 3.88E-02
2290 4.02E-02
2300 5.06E-02
2310 4.94E-02
2320 4.29E-02
2330 5.60E-02
2340 3.39E-02
2350 5.87E-02
2360 3.14E-02
2370 4.97E-02
2380 4.72E-02
2390 4.46E-02
2400 4.60E-02
2410 3.42E-02
2420 4.74E-02
2430 5.01E-02
2440 5.42E-02
2450 2.65E-02
2460 4.90E-02
2470 5.04E-02
2480 4.25E-02
2490 3.86E-02
2500 4.39E-02
2510 4.27E-02
2520 3.60E-02
2530 5.21E-02
2540 4.82E-02
2550 3.89E-02
2560 3.89E-02
2570 4.03E-02
2580 4.85E-02
2590 6.47E-02
2600 4.32E-02
2610 4.19E-02
2620 3.79E-02
2630 5.28E-02
2640 4.07E-02
2650 3.26E-02
2660 3.95E-02
2670 3.95E-02
2680 4.23E-02
2690 5.05E-02
2700 2.74E-02
2710 4.25E-02
2720 4.12E-02
2730 2.75E-02
2740 3.58E-02
2750 3.03E-02
2760 4.97E-02
2770 5.52E-02
2780 3.46E-02
2790 5.12E-02
2800 3.88E-02
2810 5.00E-02
2820 4.03E-02
2830 4.74E-02
2840 3.63E-02
2850 2.93E-02
2860 2.80E-02
2870 4.62E-02
2880 4.21E-02
2890 3.65E-02
2900 3.94E-02
2910 4.65E-02
2920 3.24E-02
2930 1.98E-02
2940 2.40E-02
2950 5.38E-02
2960 4.54E-02
2970 5.11E-02
2980 3.70E-02
2990 4.13E-02
3000 4.56E-02
3010 5.86E-02
3020 4.15E-02
3030 4.73E-02
3040 5.60E-02
3050 5.17E-02
3060 3.88E-02
3070 4.76E-02
3080 4.76E-02
3090 4.91E-02
3100 5.79E-02
3110 5.36E-02
3120 4.35E-02
3130 4.07E-02
3140 3.06E-02
3150 4.52E-02
3160 3.50E-02
3170 3.22E-02
3180 2.64E-02
3190 4.25E-02
3200 3.82E-02
3210 4.85E-02
3220 4.71E-02
3230 4.42E-02
3240 4.58E-02
3250 5.47E-02
3260 3.85E-02
3270 4.90E-02
3280 3.71E-02
3290 4.61E-02
3300 3.73E-02
3310 4.33E-02
3320 3.14E-02
3330 3.14E-02
3340 4.35E-02
3350 3.60E-02
3360 4.06E-02
3370 4.37E-02
3380 5.73E-02
3390 4.68E-02
3400 5.45E-02
3410 4.09E-02
3420 2.88E-02
3430 4.41E-02
3440 4.72E-02
3450 5.18E-02
3460 3.82E-02
3470 5.05E-02
3480 3.68E-02
3490 3.53E-02
3500 5.38E-02
3510 4.00E-02
3520 3.24E-02
3530 3.24E-02
3540 3.71E-02
3550 4.49E-02
3560 3.26E-02
3570 4.04E-02
3580 6.07E-02
3590 5.30E-02
3600 4.68E-02
3610 3.75E-02
3620 4.54E-02
3630 5.64E-02
3640 4.87E-02
3650 4.09E-02
3660 4.72E-02
3670 4.26E-02
3680 5.37E-02
3690 5.38E-02
3700 4.12E-02
3710 3.49E-02
3720 3.34E-02
3730 3.66E-02
3740 3.35E-02
3750 3.67E-02
3760 3.84E-02
3770 3.69E-02
3780 4.82E-02
3790 3.38E-02
3800 4.67E-02
3810 4.84E-02
3820 3.39E-02
3830 3.24E-02
3840 4.70E-02
3850 3.41E-02
3860 2.11E-02
3870 3.91E-02
3880 5.38E-02
3890 5.56E-02
3900 4.58E-02
3910 5.25E-02
3920 2.79E-02
3930 4.44E-02
3940 4.28E-02
3950 6.44E-02
3960 3.80E-02
3970 5.30E-02
3980 3.48E-02
3990 3.32E-02
4000 4.83E-02
4010 3.33E-02
4020 3.67E-02
4030 5.52E-02
4040 4.19E-02
4050 4.03E-02
4060 5.55E-02
4070 4.88E-02
4080 5.73E-02
4090 4.22E-02
4100 4.23E-02
4110 3.90E-02
4120 3.57E-02
4130 4.08E-02
4140 5.28E-02
4150 4.95E-02
4160 4.62E-02
4170 4.45E-02
4180 3.77E-02
4190 4.47E-02
4200 4.48E-02
4210 3.79E-02
4220 4.32E-02
4230 5.71E-02
4240 5.37E-02
4250 3.82E-02
4260 2.78E-02
4270 4.36E-02
4280 4.89E-02
4290 6.12E-02
4300 3.85E-02
4310 3.51E-02
4320 3.69E-02
4330 5.81E-02
4340 5.82E-02
4350 6.54E-02
4360 4.96E-02
4370 4.08E-02
4380 3.20E-02
4390 4.45E-02
4400 5.35E-02
4410 5.36E-02
4420 6.08E-02
4430 3.76E-02
4440 3.41E-02
4450 3.60E-02
4460 5.23E-02
4470 4.69E-02
4480 5.42E-02
4490 4.35E-02
4500 3.81E-02
4510 4.91E-02
4520 3.64E-02
4530 5.11E-02
4540 4.02E-02
4550 4.58E-02
4560 5.87E-02
4570 4.23E-02
4580 5.16E-02
4590 4.98E-02
4600 4.99E-02
4610 6.11E-02
4620 4.27E-02
4630 6.51E-02
4640 1.86E-02
4650 3.17E-02
4660 4.86E-02
4670 2.43E-02
4680 4.88E-02
4690 3.57E-02
4700 3.95E-02
4710 3.77E-02
4720 4.54E-02
4730 3.41E-02
4740 4.36E-02
4750 4.94E-02
4760 4.57E-02
4770 4.58E-02
4780 3.44E-02
4790 4.60E-02
4800 2.69E-02
4810 4.81E-02
4820 3.47E-02
4830 2.32E-02
4840 4.06E-02
4850 2.33E-02
4860 4.85E-02
4870 4.86E-02
4880 4.68E-02
4890 5.27E-02
4900 5.48E-02
4910 5.10E-02
4920 5.11E-02
4930 5.12E-02
4940 4.73E-02
4950 3.75E-02
4960 5.74E-02
4970 4.17E-02
4980 4.17E-02
4990 3.39E-02
5000 6.59E-02
5010 3.00E-02
5020 2.81E-02
5030 5.22E-02
5040 4.43E-02
5050 2.22E-02
5060 3.64E-02
5070 2.43E-02
5080 5.07E-02
5090 3.66E-02
5100 3.05E-02
5110 3.67E-02
5120 3.07E-02
5130 5.12E-02
5140 5.34E-02
5150 4.94E-02
5160 5.57E-02
5170 2.69E-02
5180 2.90E-02
5190 2.90E-02
5200 4.16E-02
5210 5.42E-02
5220 5.22E-02
5230 5.65E-02
5240 4.40E-02
5250 4.41E-02
5260 5.68E-02
5270 3.16E-02
5280 3.38E-02
5290 3.39E-02
5300 5.31E-02
5310 4.04E-02
5320 5.33E-02
5330 2.78E-02
5340 4.07E-02
5350 3.00E-02
5360 4.30E-02
5370 3.23E-02
5380 4.75E-02
5390 4.11E-02
5400 3.69E-02
5410 3.04E-02
5420 4.36E-02
5430 4.37E-02
5440 3.94E-02
5450 5.26E-02
5460 5.71E-02
5470 3.08E-02
5480 3.75E-02
5490 5.53E-02
5500 5.54E-02
5510 3.56E-02
5520 6.01E-02
5530 5.36E-02
5540 4.92E-02
5550 4.26E-02
5560 5.39E-02
5570 4.28E-02
5580 3.84E-02
5590 4.07E-02
5600 5.22E-02
5610 4.32E-02
5620 4.56E-02
5630 3.88E-02
5640 5.26E-02
5650 2.52E-02
5660 2.99E-02
5670 3.92E-02
5680 3.00E-02
5690 5.56E-02
5700 3.94E-02
5710 5.58E-02
5720 5.36E-02
5730 5.37E-02
5740 4.45E-02
5750 4.23E-02
5760 5.41E-02
5770 4.25E-02
5780 2.84E-02
5790 3.32E-02
5800 4.04E-02
5810 3.33E-02
5820 4.30E-02
5830 3.35E-02
5840 4.80E-02
5850 5.29E-02
5860 4.58E-02
5870 2.90E-02
5880 2.91E-02
5890 4.13E-02
5900 4.38E-02
5910 3.66E-02
5920 2.93E-02
5930 5.15E-02
5940 3.19E-02
5950 3.69E-02
5960 3.46E-02
5970 3.71E-02
5980 2.98E-02
5990 3.98E-02
6000 2.00E-02
6010 2.00E-02
6020 4.76E-02
6030 3.77E-02
6040 3.02E-02
6050 3.54E-02
6060 6.58E-02
6070 3.55E-02
6080 3.82E-02
6090 4.85E-02
6100 2.81E-02
6110 3.85E-02
6120 1.80E-02
6130 3.09E-02
6140 3.10E-02
6150 5.70E-02
6160 3.90E-02
6170 4.95E-02
6180 3.92E-02
6190 4.97E-02
6200 4.46E-02
6210 3.95E-02
6220 5.01E-02
6230 4.23E-02
6240 5.57E-02
6250 4.26E-02
6260 3.20E-02
6270 5.08E-02
6280 3.75E-02
6290 4.30E-02
6300 4.31E-02
6310 4.59E-02
6320 5.42E-02
6330 3.53E-02
6340 4.63E-02
6350 4.37E-02
6360 5.48E-02
6370 5.22E-02
6380 4.41E-02
6390 3.04E-02
6400 4.99E-02
6410 4.44E-02
6420 4.74E-02
6430 3.07E-02
6440 5.88E-02
6450 4.78E-02
6460 3.66E-02
6470 3.67E-02
6480 3.40E-02
6490 5.40E-02
6500 6.55E-02
6510 5.14E-02
6520 4.87E-02
6530 2.59E-02
6540 5.19E-02
6550 4.34E-02
6560 4.93E-02
6570 6.98E-02
6580 4.08E-02
6590 3.51E-02
6600 4.69E-02
6610 5.29E-02
6620 5.01E-02
6630 4.14E-02
6640 8.01E-02
6650 1.79E-02
6660 5.07E-02
6670 3.89E-02
6680 4.80E-02
6690 3.01E-02
6700 2.72E-02
6710 3.33E-02
6720 4.86E-02
6730 7.01E-02
6740 3.06E-02
6750 3.37E-02
6760 4.62E-02
6770 3.70E-02
6780 4.02E-02
6790 3.11E-02
6800 1.87E-02
6810 6.25E-02
6820 4.08E-02
6830 3.14E-02
6840 3.47E-02
6850 5.70E-02
6860 4.44E-02
6870 3.82E-02
6880 4.15E-02
6890 4.17E-02
6900 4.82E-02
6910 4.19E-02
6920 6.15E-02
6930 4.55E-02
6940 4.56E-02
6950 5.56E-02
6960 3.61E-02
6970 6.91E-02
6980 4.95E-02
6990 5.63E-02
7000 4.32E-02
7010 5.00E-02
7020 2.01E-02
7030 3.36E-02
7040 4.04E-02
7050 6.08E-02
7060 5.76E-02
7070 3.74E-02
7080 4.78E-02
7090 3.08E-02
7100 5.15E-02
7110 6.21E-02
7120 5.54E-02
7130 3.82E-02
7140 7.32E-02
7150 4.20E-02
7160 2.81E-02
7170 2.82E-02
7180 3.89E-02
7190 3.55E-02
7200 4.27E-02
7210 3.21E-02
7220 3.58E-02
7230 3.96E-02
7240 4.33E-02
7250 2.90E-02
7260 2.55E-02
7270 2.92E-02
7280 3.30E-02
7290 4.78E-02
7300 4.80E-02
7310 2.96E-02
7320 4.46E-02
7330 3.73E-02
7340 8.61E-02
7350 4.89E-02
7360 6.04E-02
7370 3.79E-02
7380 4.56E-02
7390 8.02E-02
7400 7.28E-02
7410 5.00E-02
7420 4.25E-02
7430 2.71E-02
7440 3.50E-02
7450 3.91E-02
7460 3.53E-02
7470 7.09E-02
7480 4.35E-02
7490 7.54E-02
7500 2.79E-02
7510 1.60E-02
7520 4.82E-02
7530 6.05E-02
7540 3.64E-02
7550 1.63E-02
7560 2.04E-02
7570 6.56E-02
7580 5.76E-02
7590 4.55E-02
7600 6.64E-02
7610 3.33E-02
7620 4.18E-02
7630 5.46E-02
7640 6.33E-02
7650 3.39E-02
7660 4.68E-02
7670 5.56E-02
7680 2.58E-02
7690 1.72E-02
7700 3.46E-02
7710 4.78E-02
7720 5.24E-02
7730 6.58E-02
7740 3.96E-02
7750 2.65E-02
7760 3.11E-02
7770 4.91E-02
7780 3.59E-02
7790 3.60E-02
7800 8.60E-02
7810 5.45E-02
7820 3.65E-02
7830 8.26E-02
7840 5.99E-02
7850 6.48E-02
7860 3.72E-02
7870 6.54E-02
7880 6.57E-02
7890 7.55E-02
7900 4.74E-02
7910 4.29E-02
7920 3.83E-02
7930 3.85E-02
7940 5.31E-02
7950 2.91E-02
7960 3.41E-02
7970 3.92E-02
7980 5.42E-02
7990 5.45E-02
8000 5.97E-02
8010 5.00E-02
8020 4.52E-02
8030 4.04E-02
8040 2.54E-02
8050 4.08E-02
8060 5.64E-02
8070 2.06E-02
8080 4.66E-02
8090 6.77E-02
8100 4.19E-02
8110 4.74E-02
8120 6.35E-02
8130 5.85E-02
8140 5.88E-02
8150 4.84E-02
8160 3.78E-02
8170 4.89E-02
8180 1.64E-02
8190 3.30E-02
8200 2.76E-02
8210 3.33E-02
8220 4.47E-02
8230 5.62E-02
8240 2.82E-02
8250 3.98E-02
8260 4.00E-02
8270 2.30E-02
8280 5.78E-02
8290 3.49E-02
8300 2.34E-02
8310 5.88E-02
8320 3.55E-02
8330 5.95E-02
8340 4.79E-02
8350 3.61E-02
8360 6.06E-02
8370 5.49E-02
8380 2.45E-02
8390 3.70E-02
8400 8.07E-02
8410 3.75E-02
8420 3.77E-02
8430 2.53E-02
8440 3.82E-02
8450 2.56E-02
8460 7.74E-02
8470 5.19E-02
8480 3.27E-02
8490 2.63E-02
8500 4.64E-02
8510 2.67E-02
8520 4.70E-02
8530 6.08E-02
8540 4.08E-02
8550 2.05E-02
8560 2.07E-02
8570 4.17E-02
8580 2.80E-02
8590 3.52E-02
8600 4.26E-02
8610 5.71E-02
8620 5.76E-02
8630 1.45E-02
8640 2.19E-02
8650 5.15E-02
8660 2.22E-02
8670 4.48E-02
8680 5.26E-02
8690 3.03E-02
8700 3.05E-02
8710 6.15E-02
8720 2.33E-02
8730 1.56E-02
8740 2.36E-02
8750 7.14E-02
8760 3.20E-02
8770 2.42E-02
8780 4.88E-02
8790 5.74E-02
8800 4.13E-02
8810 2.50E-02
8820 3.36E-02
8830 3.39E-02
8840 1.71E-02
8850 5.17E-02
8860 2.61E-02
8870 5.26E-02
8880 2.65E-02
8890 1.79E-02
8900 1.80E-02
8910 9.09E-03
8920 2.75E-02
8930 5.56E-02
8940 1.87E-02
8950 6.60E-02
8960 2.86E-02
8970 7.69E-02
8980 3.88E-02
8990 2.94E-02
9000 6.93E-02
9010 1.00E-02
9020 0
9030 6.12E-02
9040 3.09E-02
9050 3.13E-02
9060 3.16E-02
9070 2.13E-02
9080 4.30E-02
9090 2.17E-02
9100 7.69E-02
9110 1.11E-02
9120 2.25E-02
9130 4.55E-02
9140 0.103448276
9150 1.16E-02
9160 4.71E-02
9170 4.76E-02
9180 1.20E-02
9190 3.66E-02
9200 4.94E-02
9210 1.25E-02
9220 6.33E-02
9230 5.13E-02
9240 5.19E-02
9250 5.26E-02
9260 1.33E-02
9270 5.41E-02
9280 6.85E-02
9290 5.56E-02
9300 0
9310 1.43E-02
9320 5.80E-02
9330 4.41E-02
9340 4.48E-02
9350 6.06E-02
9360 7.69E-02
9370 1.56E-02
9380 3.17E-02
9390 8.06E-02
9400 6.56E-02
9410 3.33E-02
9420 1.69E-02
9430 3.45E-02
9440 3.51E-02
9450 3.57E-02
9460 5.45E-02
9470 1.85E-02
9480 1.89E-02
9490 3.85E-02
9500 5.88E-02
9510 0
9520 8.16E-02
9530 6.25E-02
9540 6.38E-02
9550 2.17E-02
9560 4.44E-02
9570 2.27E-02
9580 6.98E-02
9590 7.14E-02
9600 4.88E-02
9610 0
9620 7.69E-02
9630 0
9640 2.70E-02
9650 5.56E-02
9660 5.71E-02
9670 5.88E-02
9680 0
9690 3.13E-02
9700 6.45E-02
9710 0.1
9720 3.45E-02
9730 7.14E-02
9740 3.70E-02
9750 7.69E-02
9760 8.00E-02
9770 8.33E-02
9780 0.130434783
9790 4.55E-02
9800 0
9810 0
9820 5.26E-02
9830 5.56E-02
9840 0.176470588
9850 0.125
9860 6.67E-02
9870 0.142857143
9880 7.69E-02
9890 8.33E-02
9900 0
9910 0
9920 0
9930 0
9940 0.142857143
9950 0
9960 0
9970 0
9980 0
9990 0
10000 0


I have two question:
Based on the most papers which contain the residence time calculation, I find that the start point of their plot is below 1. So I delete the first row "0 16.67632368" and plot the figure with the time series from 10 to 2000. I use the exponential method to fit this trend. And get the equation like this:
y = 0.1086e^(-3E-04x)
1: is it right I delete the first row?
2. based on this equation, how to calculate the residence time. I am not sure.

Thanks!

best,

Yonglan
_________________________
Yonglan Liu
University of Akron

Top
#37100 - 08/16/18 07:50 PM Re: how to deal with the corsol output [Re: Yonglan Liu]
rmv Online   content

Forum Member

Registered: 09/17/03
Posts: 8379
Loc: 39 03 48 N, 77 06 54 W
Your data dump should have been attached as a .txt file, which makes life easier for everyone who reads the post. Have another look at the READ BEFORE POSTING topic.

Your question is vague, and lacks information. Which CORSOL commands did you use? What does the documentation suggest should be in the file? Can you cite some specific papers, maybe with a DOI link?

I suspect you should not delete the first row of data.
_________________________
Rick Venable
computational chemist


Top
#37101 - 08/17/18 10:32 AM Re: how to deal with the corsol output [Re: rmv]
Yonglan Liu Offline
Forum Member

Registered: 07/10/17
Posts: 22
Loc: Ohio
Hi,
The residence time script is like this:
bomlev -1

read rtf card name @build/top_all27_prot_na.rtf
read para card name @build/par_all27_prot_na.prm

read psf card name @build/@task.psf
read coor card name @build/@task.crd

open unit 51 read unform name @build/md_2.dcd

open unit 11 write form name resident_@task.txt
write title unit 11
* time resident
*

define sam sele resname AAEE end
define samhead sele sam .and. (type O7 .or. type O15 .or. type O23 .or. type O31 .or. type O39) end

goto noimage
! setup images and nonbonded options
crystal define orth 70.0 69.0 65.2 90 90 90
crystal build cutoff 14 nope
image byres xcen 0.0 ycen 0.0 zcen 0.0 sele resn tip3 end
image byseg xcen 0.0 ycen 0.0 zcen 0.0 sele segid O* end

NBOND atom fshift cdie vdw vswitch -
ctonnb 10 ctofnb 12 cutnb 14

shake bonh para
faster on

label noimage
! set up shell
shell nshl 1 shthk 2.8 -
solute sele samhead end -
solvent sele type OH2 end

! calculate the SATM series for all water oxygens and
! sum up the correlation functions
corsol maxseries 1 maxtime 2000 maxatom 20000 noup
enter AAAA satm shel 1 sele atom W* * OH2 end
trajectory firstu 51 nunit 1 begin 5000000 stop 10000000 skip 5000
write AAAA unit 11 dumb time
end

stop
===========================================================
The output is as follows:
TIME RESIDENT
# and 14327 secondary atoms
0.000000000 16.88211788
10.00000000 0.8090000000
20.00000000 0.3733733734
30.00000000 0.1983967936
40.00000000 0.1374122367
50.00000000 0.1054216867
60.00000000 0.8140703518E-01
70.00000000 0.7645875252E-01
80.00000000 0.4934541793E-01
90.00000000 0.6149193548E-01
100.0000000 0.5953582240E-01
110.0000000 0.3939393939E-01
120.0000000 0.5156723964E-01
130.0000000 0.3542510121E-01
140.0000000 0.3242147923E-01
150.0000000 0.3752535497E-01
160.0000000 0.4060913706E-01
170.0000000 0.3455284553E-01
180.0000000 0.2543234995E-01
190.0000000 0.3054989817E-01
200.0000000 0.1630988787E-01
210.0000000 0.3163265306E-01
220.0000000 0.2655771195E-01
230.0000000 0.2044989775E-01
240.0000000 0.2865916070E-01
250.0000000 0.2971311475E-01
260.0000000 0.2769230769E-01
270.0000000 0.1745379877E-01
280.0000000 0.2569373073E-01
290.0000000 0.2469135802E-01
300.0000000 0.2368692070E-01
310.0000000 0.2371134021E-01
320.0000000 0.1960784314E-01
330.0000000 0.1756198347E-01
340.0000000 0.3102378490E-01
350.0000000 0.2277432712E-01
360.0000000 0.3005181347E-01
370.0000000 0.2178423237E-01
380.0000000 0.3011422638E-01
390.0000000 0.2286902287E-01
400.0000000 0.3017689906E-01
410.0000000 0.2083333333E-01
420.0000000 0.2294056309E-01
430.0000000 0.2192066806E-01
440.0000000 0.2298850575E-01
450.0000000 0.2615062762E-01
460.0000000 0.2513089005E-01
470.0000000 0.3144654088E-01
480.0000000 0.2728226653E-01
490.0000000 0.2836134454E-01
500.0000000 0.2208201893E-01
510.0000000 0.2105263158E-01
520.0000000 0.2528977871E-01
530.0000000 0.2109704641E-01
540.0000000 0.1795142555E-01
550.0000000 0.2114164905E-01
560.0000000 0.2539682540E-01
570.0000000 0.1906779661E-01
580.0000000 0.1166489926E-01
590.0000000 0.1698513800E-01
600.0000000 0.2019128587E-01
610.0000000 0.1702127660E-01
620.0000000 0.1916932907E-01
630.0000000 0.1599147122E-01
640.0000000 0.1921024546E-01
650.0000000 0.1495726496E-01
660.0000000 0.1925133690E-01
670.0000000 0.2034261242E-01
680.0000000 0.2357984995E-01
690.0000000 0.1931330472E-01
700.0000000 0.2040816327E-01
710.0000000 0.1612903226E-01
720.0000000 0.2475780409E-01
730.0000000 0.2370689655E-01
740.0000000 0.2049622438E-01
750.0000000 0.3347732181E-01
760.0000000 0.1405405405E-01
770.0000000 0.1731601732E-01
780.0000000 0.1950162514E-01
790.0000000 0.2494577007E-01
800.0000000 0.2388707926E-01
810.0000000 0.1413043478E-01
820.0000000 0.1414581066E-01
830.0000000 0.1633986928E-01
840.0000000 0.1853871320E-01
850.0000000 0.1746724891E-01
860.0000000 0.2513661202E-01
870.0000000 0.1750547046E-01
880.0000000 0.2190580504E-01
890.0000000 0.2631578947E-01
900.0000000 0.2744237102E-01
910.0000000 0.1428571429E-01
920.0000000 0.1870187019E-01
930.0000000 0.1762114537E-01
940.0000000 0.1764057332E-01
950.0000000 0.1655629139E-01
960.0000000 0.1878453039E-01
970.0000000 0.1991150442E-01
980.0000000 0.2325581395E-01
990.0000000 0.3104212860E-01
1000.000000 0.1886792453E-01
1010.000000 0.1333333333E-01
1020.000000 0.2447163515E-01
1030.000000 0.3118040089E-01
1040.000000 0.2229654404E-01
1050.000000 0.2008928571E-01
1060.000000 0.2569832402E-01
1070.000000 0.3243847875E-01
1080.000000 0.2239641657E-01
1090.000000 0.1457399103E-01
1100.000000 0.1795735129E-01
1110.000000 0.1573033708E-01
1120.000000 0.2249718785E-01
1130.000000 0.1463963964E-01
1140.000000 0.1352874859E-01
1150.000000 0.1918735892E-01
1160.000000 0.1920903955E-01
1170.000000 0.1696832579E-01
1180.000000 0.2604756512E-01
1190.000000 0.2380952381E-01
1200.000000 0.3064699205E-01
1210.000000 0.1477272727E-01
1220.000000 0.1820250284E-01
1230.000000 0.2277904328E-01
1240.000000 0.1596351197E-01
1250.000000 0.1940639269E-01
1260.000000 0.1257142857E-01
1270.000000 0.1487414188E-01
1280.000000 0.1374570447E-01
1290.000000 0.1261467890E-01
1300.000000 0.2296211251E-01
1310.000000 0.1954022989E-01
1320.000000 0.2531645570E-01
1330.000000 0.2188940092E-01
1340.000000 0.2768166090E-01
1350.000000 0.1385681293E-01
1360.000000 0.1618497110E-01
1370.000000 0.2199074074E-01
1380.000000 0.1274623407E-01
1390.000000 0.1972157773E-01
1400.000000 0.2787456446E-01
1410.000000 0.2325581395E-01
1420.000000 0.2328288708E-01
1430.000000 0.2797202797E-01
1440.000000 0.2450408401E-01
1450.000000 0.1869158879E-01
1460.000000 0.1520467836E-01
1470.000000 0.1639344262E-01
1480.000000 0.2227432591E-01
1490.000000 0.2230046948E-01
1500.000000 0.1410105758E-01
1510.000000 0.1647058824E-01
1520.000000 0.3415783274E-01
1530.000000 0.1886792453E-01
1540.000000 0.2007083825E-01
1550.000000 0.1773049645E-01
1560.000000 0.2603550296E-01
1570.000000 0.9478672986E-02
1580.000000 0.1779359431E-01
1590.000000 0.1900237530E-01
1600.000000 0.2615933413E-01
1610.000000 0.1547619048E-01
1620.000000 0.1907032181E-01
1630.000000 0.2386634845E-01
1640.000000 0.2270011947E-01
1650.000000 0.1794258373E-01
1660.000000 0.1556886228E-01
1670.000000 0.1678657074E-01
1680.000000 0.2641056423E-01
1690.000000 0.1322115385E-01
1700.000000 0.2166064982E-01
1710.000000 0.1927710843E-01
1720.000000 0.1206272618E-01
1730.000000 0.2898550725E-01
1740.000000 0.2176541717E-01
1750.000000 0.2663438257E-01
1760.000000 0.2181818182E-01
1770.000000 0.2548543689E-01
1780.000000 0.2187120292E-01
1790.000000 0.2311435523E-01
1800.000000 0.2314250914E-01
1810.000000 0.1707317073E-01
1820.000000 0.1831501832E-01
1830.000000 0.3056234719E-01
1840.000000 0.2570379437E-01
1850.000000 0.2573529412E-01
1860.000000 0.1717791411E-01
1870.000000 0.8599508600E-02
1880.000000 0.1845018450E-01
1890.000000 0.2093596059E-01
1900.000000 0.2096177559E-01
1910.000000 0.1851851852E-01
1920.000000 0.1236093943E-01
1930.000000 0.2599009901E-01
1940.000000 0.1239157373E-01
1950.000000 0.1612903226E-01
1960.000000 0.1614906832E-01
1970.000000 0.2363184080E-01
1980.000000 0.1743462017E-01
1990.000000 0.1870324190E-01
2000.000000 0.1498127341E-01
2010.000000 0.2125000000E-01
2020.000000 0.1627033792E-01
2030.000000 0.7518796992E-02
2040.000000 0.2132998745E-01
2050.000000 0.1130653266E-01
2060.000000 0.1886792453E-01
2070.000000 0.1511335013E-01
2080.000000 0.2143757881E-01
2090.000000 0.2272727273E-01
2100.000000 0.1643489254E-01
2110.000000 0.1392405063E-01
2120.000000 0.1647655260E-01
2130.000000 0.1903553299E-01
2140.000000 0.2160101652E-01
2150.000000 0.2162849873E-01
2160.000000 0.1656050955E-01
2170.000000 0.8928571429E-02
2180.000000 0.1915708812E-01
2190.000000 0.1918158568E-01
2200.000000 0.1664532650E-01
2210.000000 0.1666666667E-01
2220.000000 0.2053915276E-01
2230.000000 0.1285347044E-01
2240.000000 0.2059202059E-01
2250.000000 0.2319587629E-01
2260.000000 0.2838709677E-01
2270.000000 0.2583979328E-01
2280.000000 0.1681759379E-01
2290.000000 0.2202072539E-01
2300.000000 0.2464332036E-01
2310.000000 0.1428571429E-01
2320.000000 0.1690507152E-01
2330.000000 0.1432291667E-01
2340.000000 0.1955671447E-01
2350.000000 0.1958224543E-01
2360.000000 0.2091503268E-01
2370.000000 0.1832460733E-01
2380.000000 0.2096985583E-01
2390.000000 0.1443569554E-01
2400.000000 0.1051248357E-01
2410.000000 0.2763157895E-01
2420.000000 0.1054018445E-01
2430.000000 0.2110817942E-01
2440.000000 0.1849405548E-01
2450.000000 0.1322751323E-01
2460.000000 0.2384105960E-01
2470.000000 0.2387267905E-01
2480.000000 0.1460823373E-01
2490.000000 0.1994680851E-01
2500.000000 0.1597869507E-01
2510.000000 0.1600000000E-01
2520.000000 0.1335113485E-01
2530.000000 0.2005347594E-01
2540.000000 0.2008032129E-01
2550.000000 0.1876675603E-01
2560.000000 0.1879194631E-01
2570.000000 0.1612903226E-01
2580.000000 0.2153432032E-01
2590.000000 0.2156334232E-01
2600.000000 0.1889338731E-01
2610.000000 0.1891891892E-01
2620.000000 0.1759133965E-01
2630.000000 0.1626016260E-01
2640.000000 0.2170963365E-01
2650.000000 0.1766304348E-01
2660.000000 0.1360544218E-01
2670.000000 0.2043596730E-01
2680.000000 0.2455661664E-01
2690.000000 0.1639344262E-01
2700.000000 0.1778385773E-01
2710.000000 0.2054794521E-01
2720.000000 0.1783264746E-01
2730.000000 0.1923076923E-01
2740.000000 0.1925722146E-01
2750.000000 0.2479338843E-01
2760.000000 0.2620689655E-01
2770.000000 0.2071823204E-01
2780.000000 0.2074688797E-01
2790.000000 0.2216066482E-01
2800.000000 0.1109570042E-01
2810.000000 0.1944444444E-01
2820.000000 0.8344923505E-02
2830.000000 0.1532033426E-01
2840.000000 0.2231520223E-01
2850.000000 0.2793296089E-01
2860.000000 0.3216783217E-01
2870.000000 0.1960784314E-01
2880.000000 0.1683029453E-01
2890.000000 0.2528089888E-01
2900.000000 0.2250351617E-01
2910.000000 0.1971830986E-01
2920.000000 0.3102961918E-01
2930.000000 0.1553672316E-01
2940.000000 0.1980198020E-01
2950.000000 0.1841359773E-01
2960.000000 0.1985815603E-01
2970.000000 0.1846590909E-01
2980.000000 0.1991465149E-01
2990.000000 0.1994301994E-01
3000.000000 0.2139800285E-01
3010.000000 0.2000000000E-01
3020.000000 0.2002861230E-01
3030.000000 0.1289398281E-01
3040.000000 0.1578192253E-01
3050.000000 0.2011494253E-01
3060.000000 0.3021582734E-01
3070.000000 0.2017291066E-01
3080.000000 0.1875901876E-01
3090.000000 0.1589595376E-01
3100.000000 0.3183791606E-01
3110.000000 0.1739130435E-01
3120.000000 0.1596516691E-01
3130.000000 0.2470930233E-01
3140.000000 0.2620087336E-01
3150.000000 0.1457725948E-01
3160.000000 0.2773722628E-01
3170.000000 0.2631578947E-01
3180.000000 0.2635431918E-01
3190.000000 0.2346041056E-01
3200.000000 0.2496328928E-01
3210.000000 0.1323529412E-01
3220.000000 0.2650957290E-01
3230.000000 0.2064896755E-01
3240.000000 0.1181683900E-01
3250.000000 0.2071005917E-01
3260.000000 0.2074074074E-01
3270.000000 0.7418397626E-02
3280.000000 0.2228826152E-01
3290.000000 0.1785714286E-01
3300.000000 0.1788375559E-01
3310.000000 0.1641791045E-01
3320.000000 0.1644245142E-01
3330.000000 0.2095808383E-01
3340.000000 0.1799100450E-01
3350.000000 0.1801801802E-01
3360.000000 0.1503759398E-01
3370.000000 0.2560240964E-01
3380.000000 0.3318250377E-01
3390.000000 0.1661631420E-01
3400.000000 0.1664145234E-01
3410.000000 0.3030303030E-01
3420.000000 0.1517450683E-01
3430.000000 0.1823708207E-01
3440.000000 0.2130898021E-01
3450.000000 0.3506097561E-01
3460.000000 0.1679389313E-01
3470.000000 0.1529051988E-01
3480.000000 0.1531393568E-01
3490.000000 0.1840490798E-01
3500.000000 0.3379416283E-01
3510.000000 0.1538461538E-01
3520.000000 0.2157164869E-01
3530.000000 0.2160493827E-01
3540.000000 0.2936630603E-01
3550.000000 0.2786377709E-01
3560.000000 0.1705426357E-01
3570.000000 0.2173913043E-01
3580.000000 0.1088646967E-01
3590.000000 0.1401869159E-01
3600.000000 0.1716068643E-01
3610.000000 0.2031250000E-01
3620.000000 0.2660406886E-01
3630.000000 0.1724137931E-01
3640.000000 0.3139717425E-01
3650.000000 0.2044025157E-01
3660.000000 0.2834645669E-01
3670.000000 0.2681388013E-01
3680.000000 0.1895734597E-01
3690.000000 0.2373417722E-01
3700.000000 0.2535657686E-01
3710.000000 0.1428571429E-01
3720.000000 0.2543720191E-01
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9130.000000 0.1136363636E-01
9140.000000 0.2298850575E-01
9150.000000 0.1162790698E-01
9160.000000 0.1176470588E-01
9170.000000 0.4761904762E-01
9180.000000 0.000000000
9190.000000 0.4878048780E-01
9200.000000 0.000000000
9210.000000 0.000000000
9220.000000 0.000000000
9230.000000 0.2564102564E-01
9240.000000 0.1298701299E-01
9250.000000 0.000000000
9260.000000 0.1333333333E-01
9270.000000 0.000000000
9280.000000 0.1369863014E-01
9290.000000 0.2777777778E-01
9300.000000 0.4225352113E-01
9310.000000 0.2857142857E-01
9320.000000 0.2898550725E-01
9330.000000 0.000000000
9340.000000 0.000000000
9350.000000 0.4545454545E-01
9360.000000 0.3076923077E-01
9370.000000 0.000000000
9380.000000 0.4761904762E-01
9390.000000 0.4838709677E-01
9400.000000 0.3278688525E-01
9410.000000 0.000000000
9420.000000 0.1694915254E-01
9430.000000 0.000000000
9440.000000 0.000000000
9450.000000 0.000000000
9460.000000 0.000000000
9470.000000 0.000000000
9480.000000 0.000000000
9490.000000 0.3846153846E-01
9500.000000 0.000000000
9510.000000 0.4000000000E-01
9520.000000 0.6122448980E-01
9530.000000 0.2083333333E-01
9540.000000 0.000000000
9550.000000 0.000000000
9560.000000 0.000000000
9570.000000 0.2272727273E-01
9580.000000 0.000000000
9590.000000 0.000000000
9600.000000 0.000000000
9610.000000 0.000000000
9620.000000 0.000000000
9630.000000 0.5263157895E-01
9640.000000 0.000000000
9650.000000 0.2777777778E-01
9660.000000 0.2857142857E-01
9670.000000 0.2941176471E-01
9680.000000 0.000000000
9690.000000 0.6250000000E-01
9700.000000 0.000000000
9710.000000 0.6666666667E-01
9720.000000 0.000000000
9730.000000 0.3571428571E-01
9740.000000 0.000000000
9750.000000 0.000000000
9760.000000 0.000000000
==========================================================
The reference paper title is: Water Mobility: A Bridge between the Hofmeister Series of Ions and the Friction of Zwitterionic Surfaces in Aqueous Environments

In this paper: it calculate the water and ion residence time around CB-SAM.All starting points C(t) are 1 but not over 1.

So I am very confuse about the output data.

Best,

Yonglan
_________________________
Yonglan Liu
University of Akron

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#37102 - 08/17/18 10:45 AM Re: how to deal with the corsol output [Re: Yonglan Liu]
rmv Online   content

Forum Member

Registered: 09/17/03
Posts: 8379
Loc: 39 03 48 N, 77 06 54 W
If you want your questions answered, you must be kind to the readers, and not ignore requests to attach longer listings as .txt files, as outlined in the READ BEFORE POSTING topic.

The output appears to be an unnormalized correlation function.
_________________________
Rick Venable
computational chemist


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