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summary.txt

Alexander Vogel, 08/27/2019 02:00 PM

 
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