|
1
|
time in ps 20000 46200 70000
|
|
2
|
|
|
3
|
Bond (kJ/mol) 16484.089844 16447.248047 15848.735352
|
|
4
|
U-B (kJ/mol) 78396.382812 79060.742188 78636.046875
|
|
5
|
Proper Dih. (kJ/mol) 58450.050781 58378.875000 58548.156250
|
|
6
|
Improper Dih. (kJ/mol) 1285.375122 1163.035889 1197.899658
|
|
7
|
CMAP Dih. (kJ/mol) -395.496643 -390.911194 -291.942474
|
|
8
|
LJ-14 (kJ/mol) 11488.485352 11440.346680 11388.984375
|
|
9
|
Coulomb-14 (kJ/mol) -34908.304688 -33323.507812 -34049.398438
|
|
10
|
LJ (SR) (kJ/mol) 35803.550781 37414.593750 36486.406250
|
|
11
|
Coulomb (SR) (kJ/mol) -1037969.250000 -1038308.187500 -1035704.125000
|
|
12
|
Coul. recip. (kJ/mol) 4220.123047 4488.156250 4517.669922
|
|
13
|
Potential (kJ/mol) -867145.000000 -863629.625000 -863421.562500
|
|
14
|
Kinetic En. (kJ/mol) 263547.593750 262989.937500 263359.281250
|
|
15
|
Total Energy (kJ/mol) -603597.375000 -600639.687500 -600062.250000
|
|
16
|
Conserved En. (kJ/mol) 198432.812500 1295092.500000 2319467.000000
|
|
17
|
Temperature (K) 310.720123 310.062653 310.498108
|
|
18
|
Pressure (bar) -41.991268 32.979984 -16.078981
|
|
19
|
Constr. rmsd () 0.000004 0.000004 0.000004
|
|
20
|
Box-X (nm) 8.615487 10.801789 14.325912
|
|
21
|
Box-Y (nm) 8.615487 10.801789 14.325912
|
|
22
|
Box-Z (nm) 12.551568 8.021488 4.583579
|
|
23
|
Volume (nm^3) 931.660400 935.936401 940.695862
|
|
24
|
Density (kg/m^3) 1016.215088 1011.572327 1006.454285
|
|
25
|
pV (kJ/mol) 56.835281 57.096138 57.386486
|
|
26
|
Enthalpy (kJ/mol) -603540.562500 -600582.562500 -600004.875000
|
|
27
|
Vir-XX (kJ/mol) 91622.281250 86546.500000 92594.125000
|
|
28
|
Vir-XY (kJ/mol) -1906.693604 -2926.299561 -3733.872559
|
|
29
|
Vir-XZ (kJ/mol) -1028.876221 -378.599976 4111.027344
|
|
30
|
Vir-YX (kJ/mol) -1876.615234 -1408.101318 -1232.241333
|
|
31
|
Vir-YY (kJ/mol) 87505.375000 80549.312500 81132.187500
|
|
32
|
Vir-YZ (kJ/mol) 922.157715 -5191.241699 -4678.821289
|
|
33
|
Vir-ZX (kJ/mol) -961.707703 -339.303223 4014.976074
|
|
34
|
Vir-ZY (kJ/mol) 935.178284 -1829.335327 -2169.984375
|
|
35
|
Vir-ZZ (kJ/mol) 87953.875000 93105.812500 90999.281250
|
|
36
|
Pres-XX (bar) -144.827942 15.324657 -179.281387
|
|
37
|
Pres-XY (bar) 64.344002 97.782433 123.171455
|
|
38
|
Pres-XZ (bar) 19.048494 17.053619 -153.853745
|
|
39
|
Pres-YX (bar) 63.271797 43.910667 34.852665
|
|
40
|
Pres-YY (bar) -20.960638 246.075531 221.782745
|
|
41
|
Pres-YZ (bar) -42.297447 194.238342 157.802338
|
|
42
|
Pres-ZX (bar) 16.654150 15.659210 -150.462708
|
|
43
|
Pres-ZY (bar) -42.761589 74.944405 69.229156
|
|
44
|
Pres-ZZ (bar) 39.814770 -162.460220 -90.738304
|
|
45
|
#Surf*SurfTen (bar nm) 1540.191040 -2351.582031 -513.310364
|
|
46
|
Box-Vel-XX (nm/ps) 0.009195 0.003548 -0.004443
|
|
47
|
Box-Vel-YY (nm/ps) 0.009195 0.003548 -0.004443
|
|
48
|
Box-Vel-ZZ (nm/ps) 0.003073 0.004811 -0.002748
|
|
49
|
T-PROTMEMBLIG (K) 309.675720 309.005310 309.317688
|
|
50
|
T-SOL (K) 311.353241 310.703583 311.213654
|
|
51
|
Lamb-PROTMEMBLIG () 1.000000 1.000000 1.000000
|
|
52
|
Lamb-SOL () 1.000000 1.000000 1.000000
|