67,68c67,68 < NSTEP = 1 TIME(PS) = 4.011 TEMP(K) = 301.06 PRESS = 0. < Etot = -14327.0777 EKtot = 3899.5186 EPtot = -18226.5964 --- > NSTEP = 1 TIME(PS) = 4.011 TEMP(K) = 303.59 PRESS = 0. > Etot = -14294.2980 EKtot = 3932.2984 EPtot = -18226.5964 75,143c75,143 < NSTEP = 2 TIME(PS) = 4.012 TEMP(K) = 300.90 PRESS = 0. < Etot = -14327.9991 EKtot = 3897.3806 EPtot = -18225.3797 < BOND = 90.0779 ANGLE = 264.9066 DIHED = 313.4493 < 1-4 NB = 196.9372 1-4 EEL = 3040.2513 VDWAALS = 2083.4632 < EELEC = -24255.3196 EPB = 0. RESTRAINT = 40.8544 < ECAVITY= 0. EDISPER = 0. < EAMBER (non-restraint) = -18266.2341 < ------------------------------------------------------------------------------ < NSTEP = 3 TIME(PS) = 4.013 TEMP(K) = 300.64 PRESS = 0. < Etot = -14328.5631 EKtot = 3894.0614 EPtot = -18222.6245 < BOND = 92.5127 ANGLE = 267.7280 DIHED = 312.5051 < 1-4 NB = 196.7205 1-4 EEL = 3037.9438 VDWAALS = 2081.7358 < EELEC = -24252.6437 EPB = 0. RESTRAINT = 40.8732 < ECAVITY= 0. EDISPER = 0. < EAMBER (non-restraint) = -18263.4977 < ------------------------------------------------------------------------------ < NSTEP = 4 TIME(PS) = 4.014 TEMP(K) = 300.43 PRESS = 0. < Etot = -14328.2051 EKtot = 3891.2656 EPtot = -18219.4707 < BOND = 94.9651 ANGLE = 269.8086 DIHED = 311.9042 < 1-4 NB = 196.5035 1-4 EEL = 3035.6880 VDWAALS = 2080.0704 < EELEC = -24249.2987 EPB = 0. RESTRAINT = 40.8884 < ECAVITY= 0. EDISPER = 0. < EAMBER (non-restraint) = -18260.3591 < ------------------------------------------------------------------------------ < NSTEP = 5 TIME(PS) = 4.015 TEMP(K) = 300.35 PRESS = 0. < Etot = -14328.2980 EKtot = 3890.3015 EPtot = -18218.5995 < BOND = 97.1107 ANGLE = 270.3701 DIHED = 311.6839 < 1-4 NB = 196.2664 1-4 EEL = 3033.4874 VDWAALS = 2078.5345 < EELEC = -24246.9529 EPB = 0. RESTRAINT = 40.9003 < ECAVITY= 0. EDISPER = 0. < EAMBER (non-restraint) = -18259.4999 < ------------------------------------------------------------------------------ < NSTEP = 6 TIME(PS) = 4.016 TEMP(K) = 300.46 PRESS = 0. < Etot = -14327.8950 EKtot = 3891.6989 EPtot = -18219.5939 < BOND = 98.8960 ANGLE = 269.1553 DIHED = 311.8379 < 1-4 NB = 196.0030 1-4 EEL = 3031.3366 VDWAALS = 2077.1932 < EELEC = -24244.9223 EPB = 0. RESTRAINT = 40.9064 < ECAVITY= 0. EDISPER = 0. < EAMBER (non-restraint) = -18260.5003 < ------------------------------------------------------------------------------ < NSTEP = 7 TIME(PS) = 4.017 TEMP(K) = 300.74 PRESS = 0. < Etot = -14328.4873 EKtot = 3895.2981 EPtot = -18223.7854 < BOND = 100.4730 ANGLE = 266.4844 DIHED = 312.3253 < 1-4 NB = 195.7214 1-4 EEL = 3029.2240 VDWAALS = 2076.1978 < EELEC = -24245.1152 EPB = 0. RESTRAINT = 40.9039 < ECAVITY= 0. EDISPER = 0. < EAMBER (non-restraint) = -18264.6894 < ------------------------------------------------------------------------------ < NSTEP = 8 TIME(PS) = 4.018 TEMP(K) = 301.11 PRESS = 0. < Etot = -14328.0583 EKtot = 3900.0981 EPtot = -18228.1564 < BOND = 102.0580 ANGLE = 263.1416 DIHED = 313.0839 < 1-4 NB = 195.4407 1-4 EEL = 3027.1353 VDWAALS = 2075.6007 < EELEC = -24245.5053 EPB = 0. RESTRAINT = 40.8888 < ECAVITY= 0. EDISPER = 0. < EAMBER (non-restraint) = -18269.0452 < ------------------------------------------------------------------------------ < NSTEP = 9 TIME(PS) = 4.019 TEMP(K) = 301.47 PRESS = 0. < Etot = -14328.0992 EKtot = 3904.8378 EPtot = -18232.9370 < BOND = 103.7796 ANGLE = 260.1353 DIHED = 314.0416 < 1-4 NB = 195.1853 1-4 EEL = 3025.0582 VDWAALS = 2075.4377 < EELEC = -24247.4297 EPB = 0. RESTRAINT = 40.8550 < ECAVITY= 0. EDISPER = 0. < EAMBER (non-restraint) = -18273.7920 < ------------------------------------------------------------------------------ < NSTEP = 10 TIME(PS) = 4.020 TEMP(K) = 301.78 PRESS = 0. < Etot = -14328.3803 EKtot = 3908.8218 EPtot = -18237.2021 < BOND = 105.5821 ANGLE = 258.4054 DIHED = 315.1270 < 1-4 NB = 194.9792 1-4 EEL = 3022.9853 VDWAALS = 2075.7062 < EELEC = -24250.7898 EPB = 0. RESTRAINT = 40.8024 --- > NSTEP = 2 TIME(PS) = 4.012 TEMP(K) = 324.27 PRESS = 0. > Etot = -13992.4586 EKtot = 4200.1436 EPtot = -18192.6021 > BOND = 89.1882 ANGLE = 268.2156 DIHED = 313.6217 > 1-4 NB = 196.7650 1-4 EEL = 3040.2071 VDWAALS = 2079.8791 > EELEC = -24221.2807 EPB = 0. RESTRAINT = 40.8019 > ECAVITY= 0. EDISPER = 0. > EAMBER (non-restraint) = -18233.4040 > ------------------------------------------------------------------------------ > NSTEP = 3 TIME(PS) = 4.013 TEMP(K) = 366.53 PRESS = 0. > Etot = -13365.5176 EKtot = 4747.4932 EPtot = -18113.0108 > BOND = 92.7701 ANGLE = 277.9097 DIHED = 313.0418 > 1-4 NB = 196.2246 1-4 EEL = 3037.8496 VDWAALS = 2071.0271 > EELEC = -24142.5421 EPB = 0. RESTRAINT = 40.7084 > ECAVITY= 0. EDISPER = 0. > EAMBER (non-restraint) = -18153.7192 > ------------------------------------------------------------------------------ > NSTEP = 4 TIME(PS) = 4.014 TEMP(K) = 429.69 PRESS = 0. > Etot = -12406.2724 EKtot = 5565.5018 EPtot = -17971.7742 > BOND = 103.6711 ANGLE = 291.1204 DIHED = 313.0596 > 1-4 NB = 195.5722 1-4 EEL = 3035.5907 VDWAALS = 2058.7598 > EELEC = -24010.0964 EPB = 0. RESTRAINT = 40.5484 > ECAVITY= 0. EDISPER = 0. > EAMBER (non-restraint) = -18012.3226 > ------------------------------------------------------------------------------ > NSTEP = 5 TIME(PS) = 4.015 TEMP(K) = 512.04 PRESS = 0. > Etot = -11112.7543 EKtot = 6632.2638 EPtot = -17745.0180 > BOND = 127.0118 ANGLE = 307.6647 DIHED = 313.8248 > 1-4 NB = 194.8365 1-4 EEL = 3033.4948 VDWAALS = 2043.2189 > EELEC = -23805.3867 EPB = 0. RESTRAINT = 40.3171 > ECAVITY= 0. EDISPER = 0. > EAMBER (non-restraint) = -17785.3352 > ------------------------------------------------------------------------------ > NSTEP = 6 TIME(PS) = 4.016 TEMP(K) = 610.44 PRESS = 0. > Etot = -9498.5178 EKtot = 7906.7178 EPtot = -17405.2356 > BOND = 165.9801 ANGLE = 327.2098 DIHED = 315.4915 > 1-4 NB = 194.0587 1-4 EEL = 3031.6146 VDWAALS = 2024.5467 > EELEC = -23504.1571 EPB = 0. RESTRAINT = 40.0202 > ECAVITY= 0. EDISPER = 0. > EAMBER (non-restraint) = -17445.2558 > ------------------------------------------------------------------------------ > NSTEP = 7 TIME(PS) = 4.017 TEMP(K) = 720.05 PRESS = 0. > Etot = -7606.4250 EKtot = 9326.4225 EPtot = -16932.8475 > BOND = 219.9874 ANGLE = 348.9335 DIHED = 318.1809 > 1-4 NB = 193.2839 1-4 EEL = 3029.9737 VDWAALS = 2003.0248 > EELEC = -23085.9059 EPB = 0. RESTRAINT = 39.6743 > ECAVITY= 0. EDISPER = 0. > EAMBER (non-restraint) = -16972.5218 > ------------------------------------------------------------------------------ > NSTEP = 8 TIME(PS) = 4.018 TEMP(K) = 834.63 PRESS = 0. > Etot = -5504.2451 EKtot = 10810.6000 EPtot = -16314.8450 > BOND = 283.9942 ANGLE = 371.3402 DIHED = 321.9529 > 1-4 NB = 192.5537 1-4 EEL = 3028.5913 VDWAALS = 1978.8176 > EELEC = -22531.4164 EPB = 0. RESTRAINT = 39.3214 > ECAVITY= 0. EDISPER = 0. > EAMBER (non-restraint) = -16354.1664 > ------------------------------------------------------------------------------ > NSTEP = 9 TIME(PS) = 4.019 TEMP(K) = 947.06 PRESS = 0. > Etot = -3286.7240 EKtot = 12266.8180 EPtot = -15553.5420 > BOND = 349.3210 ANGLE = 392.3965 DIHED = 326.7457 > 1-4 NB = 191.9006 1-4 EEL = 3027.4766 VDWAALS = 1952.1010 > EELEC = -21832.5880 EPB = 0. RESTRAINT = 39.1047 > ECAVITY= 0. EDISPER = 0. > EAMBER (non-restraint) = -15592.6467 > ------------------------------------------------------------------------------ > NSTEP = 10 TIME(PS) = 4.020 TEMP(K) = 1050.31 PRESS = 0. > Etot = -1061.2752 EKtot = 13604.2129 EPtot = -14665.4881 > BOND = 405.7538 ANGLE = 409.9340 DIHED = 332.3593 > 1-4 NB = 191.3437 1-4 EEL = 3026.6321 VDWAALS = 1923.0148 > EELEC = -20993.7057 EPB = 0. RESTRAINT = 39.1798 145c145 < EAMBER (non-restraint) = -18278.0045 --- > EAMBER (non-restraint) = -14704.6679 148,152c148,152 < NSTEP = 10 TIME(PS) = 4.020 TEMP(K) = 300.89 PRESS = 0. < Etot = -14328.1063 EKtot = 3897.3282 EPtot = -18225.4346 < BOND = 97.3654 ANGLE = 265.2568 DIHED = 313.0611 < 1-4 NB = 196.0938 1-4 EEL = 3032.5706 VDWAALS = 2078.9155 < EELEC = -24249.5688 EPB = 0. RESTRAINT = 40.8711 --- > NSTEP = 10 TIME(PS) = 4.020 TEMP(K) = 609.86 PRESS = 0. > Etot = -9212.8488 EKtot = 7899.2472 EPtot = -17112.0960 > BOND = 192.5876 ANGLE = 325.7157 DIHED = 318.2931 > 1-4 NB = 194.3720 1-4 EEL = 3033.4027 VDWAALS = 2021.9606 > EELEC = -23238.4790 EPB = 0. RESTRAINT = 40.0514 154c154 < EAMBER (non-restraint) = -18266.3056 --- > EAMBER (non-restraint) = -17152.1474 157,161c157,161 < NSTEP = 10 TIME(PS) = 4.020 TEMP(K) = 0.45 PRESS = 0. < Etot = 0.3990 EKtot = 5.7756 EPtot = 5.7492 < BOND = 5.5605 ANGLE = 3.9424 DIHED = 1.1617 < 1-4 NB = 0.7159 1-4 EEL = 6.2411 VDWAALS = 3.3696 < EELEC = 4.2396 EPB = 0. RESTRAINT = 0.0319 --- > NSTEP = 10 TIME(PS) = 4.020 TEMP(K) = 254.36 PRESS = 0. > Etot = 4446.3592 EKtot = 3294.5468 EPtot = 1171.3122 > BOND = 111.1654 ANGLE = 50.2803 DIHED = 6.3290 > 1-4 NB = 1.9640 1-4 EEL = 5.2388 VDWAALS = 53.3541 > EELEC = 1065.2783 EPB = 0. RESTRAINT = 0.6529 163c163 < EAMBER (non-restraint) = 5.7174 --- > EAMBER (non-restraint) = 1170.6593