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|
# Replica Exchange log file
# numexchg is 100
# Dimension 1 of 2
# Description: Temperature exchange from 300K to 400K
# exchange_type = TEMPERATURE
# REMD filenames:
# remlog= rem.log.1
# remd dimension file= remd.dim
# Rep#, Velocity Scaling, T, Eptot, Temp0, NewTemp0, Success rate (i,i+1), ResStruct#
# exchange 1 REMD group 1
1 -1.00 0.00 -40.69 300.00 300.00 0.00 0
2 -1.00 0.00 -19.77 400.00 400.00 0.00 0
# exchange 1 REMD group 2
1 -1.00 0.00 -66.78 300.00 300.00 0.00 0
2 -1.00 0.00 -46.06 400.00 400.00 0.00 0
# exchange 3 REMD group 1
1 -1.00 221.66 -34.00 300.00 300.00 0.00 0
2 -1.00 347.52 -29.09 400.00 400.00 0.00 0
# exchange 3 REMD group 2
1 -1.00 257.14 -63.10 300.00 300.00 0.00 0
2 -1.00 332.76 -26.73 400.00 400.00 0.00 0
# exchange 5 REMD group 1
1 -1.00 239.11 -39.45 300.00 300.00 0.00 0
2 -1.00 370.91 -18.00 400.00 400.00 0.00 0
# exchange 5 REMD group 2
1 -1.00 213.16 -52.49 300.00 300.00 0.00 0
2 -1.00 376.08 -35.09 400.00 400.00 0.00 0
# exchange 7 REMD group 1
1 -1.00 237.60 -34.33 300.00 300.00 0.00 0
2 -1.00 374.38 -15.08 400.00 400.00 0.00 0
# exchange 7 REMD group 2
1 -1.00 248.32 -57.30 300.00 300.00 0.00 0
2 -1.00 390.53 -28.11 400.00 400.00 0.00 0
# exchange 9 REMD group 1
1 -1.00 231.09 -32.08 300.00 300.00 0.00 0
2 -1.00 417.49 -20.76 400.00 400.00 0.00 0
# exchange 9 REMD group 2
1 -1.00 252.70 -54.37 300.00 300.00 0.00 0
2 -1.00 428.05 -43.15 400.00 400.00 0.00 0
# exchange 11 REMD group 1
1 -1.00 269.98 -37.12 300.00 300.00 0.00 0
2 -1.00 394.96 -13.85 400.00 400.00 0.00 0
# exchange 11 REMD group 2
1 -1.00 282.72 -57.70 300.00 300.00 0.00 0
2 -1.00 375.12 -19.81 400.00 400.00 0.00 0
# exchange 13 REMD group 1
1 -1.00 253.40 -24.31 300.00 300.00 0.00 0
2 -1.00 377.67 -5.03 400.00 400.00 0.00 0
# exchange 13 REMD group 2
1 -1.00 304.07 -55.58 300.00 300.00 0.00 0
2 -1.00 380.36 -30.07 400.00 400.00 0.00 0
# exchange 15 REMD group 1
1 -1.00 290.86 -34.88 300.00 300.00 0.00 0
2 -1.00 314.26 2.78 400.00 400.00 0.00 0
# exchange 15 REMD group 2
1 -1.00 274.92 -46.47 300.00 300.00 0.00 0
2 -1.00 319.89 -26.71 400.00 400.00 0.00 0
# exchange 17 REMD group 1
1 -1.00 276.11 -16.50 300.00 300.00 0.00 0
2 -1.00 453.03 -6.44 400.00 400.00 0.00 0
# exchange 17 REMD group 2
1 -1.00 255.78 -53.68 300.00 300.00 0.00 0
2 -1.00 354.99 -18.39 400.00 400.00 0.00 0
# exchange 19 REMD group 1
1 -1.00 286.65 -25.86 300.00 300.00 0.00 0
2 -1.00 491.80 10.30 400.00 400.00 0.00 0
# exchange 19 REMD group 2
1 -1.00 269.16 -54.81 300.00 300.00 0.00 0
2 -1.00 427.94 -33.31 400.00 400.00 0.00 0
# exchange 21 REMD group 1
1 -1.00 336.88 -34.03 300.00 300.00 0.00 0
2 -1.00 500.20 -5.74 400.00 400.00 0.00 0
# exchange 21 REMD group 2
1 -1.00 299.66 -45.01 300.00 300.00 0.00 0
2 -1.00 361.31 -39.32 400.00 400.00 0.00 0
# exchange 23 REMD group 1
1 -1.00 317.91 -23.11 300.00 300.00 0.00 0
2 -1.00 420.57 1.15 400.00 400.00 0.00 0
# exchange 23 REMD group 2
1 -1.00 329.00 -37.96 300.00 300.00 0.00 0
2 -1.00 416.72 -35.88 400.00 400.00 0.00 0
# exchange 25 REMD group 1
1 -1.00 340.65 -25.01 300.00 300.00 0.00 0
2 -1.00 429.37 5.47 400.00 400.00 0.00 0
# exchange 25 REMD group 2
1 -1.00 301.94 -46.34 300.00 300.00 0.00 0
2 -1.00 330.94 -36.10 400.00 400.00 0.00 0
# exchange 27 REMD group 1
1 -1.00 280.61 -15.71 300.00 300.00 0.00 0
2 -1.00 418.41 -3.64 400.00 400.00 0.00 0
# exchange 27 REMD group 2
1 -1.00 325.51 -48.36 300.00 300.00 0.00 0
2 -1.00 366.79 -28.36 400.00 400.00 0.00 0
# exchange 29 REMD group 1
1 -1.00 267.96 -15.51 300.00 300.00 0.00 0
2 -1.00 467.10 -6.19 400.00 400.00 0.00 0
# exchange 29 REMD group 2
1 -1.00 371.10 -51.41 300.00 300.00 0.00 0
2 -1.00 420.80 -23.08 400.00 400.00 0.00 0
# exchange 31 REMD group 1
1 -1.00 396.61 -18.54 300.00 300.00 0.00 0
2 -1.00 437.43 -9.12 400.00 400.00 0.00 0
# exchange 31 REMD group 2
1 1.15 248.67 -37.04 300.00 400.00 0.00 0
2 0.87 365.71 -33.02 400.00 300.00 0.13 0
# exchange 33 REMD group 1
1 -1.00 345.12 -21.83 300.00 300.00 0.00 0
2 -1.00 422.76 -0.26 400.00 400.00 0.00 0
# exchange 33 REMD group 2
1 -1.00 356.05 -34.22 400.00 400.00 0.12 0
2 -1.00 308.66 -47.11 300.00 300.00 0.00 0
# exchange 35 REMD group 1
1 -1.00 325.19 -22.44 300.00 300.00 0.00 0
2 -1.00 367.26 -18.64 400.00 400.00 0.00 0
# exchange 35 REMD group 2
1 -1.00 339.99 -39.46 400.00 400.00 0.11 0
2 -1.00 320.24 -42.70 300.00 300.00 0.00 0
# exchange 37 REMD group 1
1 -1.00 373.87 -18.84 300.00 300.00 0.00 0
2 -1.00 393.53 -1.23 400.00 400.00 0.00 0
# exchange 37 REMD group 2
1 -1.00 365.29 -37.63 400.00 400.00 0.11 0
2 -1.00 288.16 -50.40 300.00 300.00 0.00 0
# exchange 39 REMD group 1
1 -1.00 374.66 -25.06 300.00 300.00 0.00 0
2 -1.00 424.91 -3.49 400.00 400.00 0.00 0
# exchange 39 REMD group 2
1 -1.00 360.98 -25.86 400.00 400.00 0.10 0
2 -1.00 281.83 -40.06 300.00 300.00 0.00 0
# exchange 41 REMD group 1
1 1.15 314.08 -5.42 300.00 400.00 0.10 0
2 0.87 417.15 -6.28 400.00 300.00 0.00 0
# exchange 41 REMD group 2
1 -1.00 410.34 -32.87 400.00 400.00 0.10 0
2 -1.00 325.02 -44.99 300.00 300.00 0.00 0
# exchange 43 REMD group 1
1 -1.00 364.32 -2.29 400.00 400.00 0.00 0
2 -1.00 338.76 -15.21 300.00 300.00 0.09 0
# exchange 43 REMD group 2
1 -1.00 423.18 -35.69 400.00 400.00 0.09 0
2 -1.00 303.36 -46.08 300.00 300.00 0.00 0
# exchange 45 REMD group 1
1 0.87 355.67 -7.08 400.00 300.00 0.00 0
2 1.15 342.40 -2.24 300.00 400.00 0.18 0
# exchange 45 REMD group 2
1 -1.00 370.65 -35.42 400.00 400.00 0.09 0
2 -1.00 328.82 -56.12 300.00 300.00 0.00 0
# exchange 47 REMD group 1
1 -1.00 305.00 -17.80 300.00 300.00 0.17 0
2 -1.00 450.61 11.91 400.00 400.00 0.00 0
# exchange 47 REMD group 2
1 -1.00 334.61 -36.94 400.00 400.00 0.09 0
2 -1.00 351.06 -57.40 300.00 300.00 0.00 0
# exchange 49 REMD group 1
1 -1.00 290.95 -17.83 300.00 300.00 0.16 0
2 -1.00 411.82 4.80 400.00 400.00 0.00 0
# exchange 49 REMD group 2
1 -1.00 431.51 -36.40 400.00 400.00 0.08 0
2 -1.00 288.92 -62.26 300.00 300.00 0.00 0
# exchange 51 REMD group 1
1 -1.00 282.62 -24.18 300.00 300.00 0.16 0
2 -1.00 410.35 6.56 400.00 400.00 0.00 0
# exchange 51 REMD group 2
1 -1.00 428.78 -27.14 400.00 400.00 0.08 0
2 -1.00 262.88 -54.48 300.00 300.00 0.00 0
# exchange 53 REMD group 1
1 -1.00 338.88 -31.84 300.00 300.00 0.15 0
2 -1.00 409.66 -8.96 400.00 400.00 0.00 0
# exchange 53 REMD group 2
1 -1.00 359.43 -28.25 400.00 400.00 0.08 0
2 -1.00 320.91 -55.32 300.00 300.00 0.00 0
# exchange 55 REMD group 1
1 -1.00 300.52 -14.38 300.00 300.00 0.15 0
2 -1.00 409.91 -6.44 400.00 400.00 0.00 0
# exchange 55 REMD group 2
1 -1.00 431.02 -27.24 400.00 400.00 0.07 0
2 -1.00 283.64 -45.91 300.00 300.00 0.00 0
# exchange 57 REMD group 1
1 -1.00 317.64 -23.68 300.00 300.00 0.14 0
2 -1.00 386.74 -4.01 400.00 400.00 0.00 0
# exchange 57 REMD group 2
1 -1.00 431.97 -25.69 400.00 400.00 0.07 0
2 -1.00 293.03 -44.64 300.00 300.00 0.00 0
# exchange 59 REMD group 1
1 -1.00 263.31 -30.47 300.00 300.00 0.14 0
2 -1.00 379.56 -6.88 400.00 400.00 0.00 0
# exchange 59 REMD group 2
1 -1.00 448.71 -22.16 400.00 400.00 0.07 0
2 -1.00 360.97 -47.73 300.00 300.00 0.00 0
# exchange 61 REMD group 1
1 -1.00 247.81 -29.08 300.00 300.00 0.13 0
2 -1.00 405.03 -15.37 400.00 400.00 0.00 0
# exchange 61 REMD group 2
1 -1.00 406.19 -19.68 400.00 400.00 0.07 0
2 -1.00 261.46 -44.17 300.00 300.00 0.00 0
# exchange 63 REMD group 1
1 -1.00 293.69 -30.97 300.00 300.00 0.13 0
2 -1.00 395.15 -4.13 400.00 400.00 0.00 0
# exchange 63 REMD group 2
1 -1.00 426.64 -37.50 400.00 400.00 0.06 0
2 -1.00 327.90 -47.82 300.00 300.00 0.00 0
# exchange 65 REMD group 1
1 -1.00 251.87 -31.63 300.00 300.00 0.12 0
2 -1.00 423.08 -17.92 400.00 400.00 0.00 0
# exchange 65 REMD group 2
1 -1.00 436.49 -31.40 400.00 400.00 0.06 0
2 -1.00 281.78 -47.03 300.00 300.00 0.00 0
# exchange 67 REMD group 1
1 -1.00 288.82 -29.02 300.00 300.00 0.12 0
2 -1.00 316.45 -20.39 400.00 400.00 0.00 0
# exchange 67 REMD group 2
1 -1.00 382.38 -27.74 400.00 400.00 0.06 0
2 -1.00 333.99 -40.88 300.00 300.00 0.00 0
# exchange 69 REMD group 1
1 -1.00 305.67 -32.91 300.00 300.00 0.12 0
2 -1.00 351.59 -4.03 400.00 400.00 0.00 0
# exchange 69 REMD group 2
1 -1.00 343.75 -34.24 400.00 400.00 0.06 0
2 -1.00 293.92 -48.78 300.00 300.00 0.00 0
# exchange 71 REMD group 1
1 -1.00 289.22 -31.60 300.00 300.00 0.11 0
2 -1.00 359.26 -14.01 400.00 400.00 0.00 0
# exchange 71 REMD group 2
1 -1.00 319.09 -28.35 400.00 400.00 0.06 0
2 -1.00 282.62 -40.93 300.00 300.00 0.00 0
# exchange 73 REMD group 1
1 -1.00 302.63 -34.97 300.00 300.00 0.11 0
2 -1.00 397.45 -4.30 400.00 400.00 0.00 0
# exchange 73 REMD group 2
1 0.87 326.43 -36.96 400.00 300.00 0.05 0
2 1.15 301.33 -38.91 300.00 400.00 0.05 0
# exchange 75 REMD group 1
1 -1.00 263.31 -35.97 300.00 300.00 0.11 0
2 -1.00 398.64 -9.38 400.00 400.00 0.00 0
# exchange 75 REMD group 2
1 -1.00 291.09 -61.95 300.00 300.00 0.05 0
2 -1.00 334.91 -34.35 400.00 400.00 0.05 0
# exchange 77 REMD group 1
1 -1.00 276.56 -24.40 300.00 300.00 0.10 0
2 -1.00 431.01 -6.48 400.00 400.00 0.00 0
# exchange 77 REMD group 2
1 1.15 319.34 -31.66 300.00 400.00 0.10 0
2 0.87 308.44 -36.09 400.00 300.00 0.05 0
# exchange 79 REMD group 1
1 -1.00 256.78 -30.90 300.00 300.00 0.10 0
2 -1.00 392.36 -6.16 400.00 400.00 0.00 0
# exchange 79 REMD group 2
1 -1.00 392.13 -35.13 400.00 400.00 0.05 0
2 -1.00 334.31 -58.62 300.00 300.00 0.10 0
# exchange 81 REMD group 1
1 -1.00 240.08 -35.25 300.00 300.00 0.10 0
2 -1.00 374.19 -16.89 400.00 400.00 0.00 0
# exchange 81 REMD group 2
1 -1.00 413.15 -10.79 400.00 400.00 0.05 0
2 -1.00 307.99 -41.46 300.00 300.00 0.10 0
# exchange 83 REMD group 1
1 -1.00 271.58 -25.28 300.00 300.00 0.10 0
2 -1.00 433.03 3.36 400.00 400.00 0.00 0
# exchange 83 REMD group 2
1 -1.00 374.74 -35.25 400.00 400.00 0.05 0
2 -1.00 295.54 -53.72 300.00 300.00 0.10 0
# exchange 85 REMD group 1
1 -1.00 300.75 -35.46 300.00 300.00 0.09 0
2 -1.00 436.40 0.74 400.00 400.00 0.00 0
# exchange 85 REMD group 2
1 -1.00 345.85 -23.57 400.00 400.00 0.05 0
2 -1.00 297.05 -57.01 300.00 300.00 0.09 0
# exchange 87 REMD group 1
1 -1.00 260.38 -29.31 300.00 300.00 0.09 0
2 -1.00 426.12 -2.16 400.00 400.00 0.00 0
# exchange 87 REMD group 2
1 -1.00 462.73 -31.28 400.00 400.00 0.05 0
2 -1.00 287.32 -54.65 300.00 300.00 0.09 0
# exchange 89 REMD group 1
1 -1.00 282.88 -33.58 300.00 300.00 0.09 0
2 -1.00 412.48 3.22 400.00 400.00 0.00 0
# exchange 89 REMD group 2
1 -1.00 391.73 -37.25 400.00 400.00 0.04 0
2 -1.00 280.98 -56.21 300.00 300.00 0.09 0
# exchange 91 REMD group 1
1 -1.00 260.17 -24.41 300.00 300.00 0.09 0
2 -1.00 434.45 14.82 400.00 400.00 0.00 0
# exchange 91 REMD group 2
1 -1.00 394.25 -29.51 400.00 400.00 0.04 0
2 -1.00 300.87 -63.20 300.00 300.00 0.09 0
# exchange 93 REMD group 1
1 -1.00 253.47 -35.90 300.00 300.00 0.09 0
2 -1.00 433.62 2.78 400.00 400.00 0.00 0
# exchange 93 REMD group 2
1 -1.00 353.21 -19.41 400.00 400.00 0.04 0
2 -1.00 280.88 -48.60 300.00 300.00 0.09 0
# exchange 95 REMD group 1
1 -1.00 299.81 -25.51 300.00 300.00 0.08 0
2 -1.00 495.30 10.03 400.00 400.00 0.00 0
# exchange 95 REMD group 2
1 -1.00 357.28 -16.65 400.00 400.00 0.04 0
2 -1.00 280.58 -48.50 300.00 300.00 0.08 0
# exchange 97 REMD group 1
1 -1.00 274.00 -27.94 300.00 300.00 0.08 0
2 -1.00 453.49 12.61 400.00 400.00 0.00 0
# exchange 97 REMD group 2
1 -1.00 396.77 -29.28 400.00 400.00 0.04 0
2 -1.00 302.84 -46.50 300.00 300.00 0.08 0
# exchange 99 REMD group 1
1 -1.00 278.91 -35.58 300.00 300.00 0.08 0
2 -1.00 411.31 21.40 400.00 400.00 0.00 0
# exchange 99 REMD group 2
1 -1.00 357.45 -29.45 400.00 400.00 0.04 0
2 -1.00 264.19 -50.55 300.00 300.00 0.08 0
|
