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# Replica Exchange log file
# numexchg is 100
# Dimension 2 of 2
# Description: Protonated ASP to Deprotonated ASP mutation
# exchange_type = HAMILTONIAN
# REMD filenames:
# remlog= rem.log.2
# remd dimension file= remd.dim
# Rep#, Neibr#, Temp0, PotE(x_1), PotE(x_2), left_fe, right_fe, Success, Success rate (i,i+1)
# exchange 2 REMD group 1
1 2 300.00 -36.59 -47.92 0.00 14.27 F 0.00
2 1 300.00 -69.30 -50.86 -21.37 0.00 F 0.00
# exchange 2 REMD group 2
1 2 400.00 -28.35 -9.70 0.00 12.62 F 0.00
2 1 400.00 -29.28 -40.97 -19.58 0.00 F 0.00
# exchange 4 REMD group 1
1 2 300.00 -35.96 -45.99 13.43 14.27 F 0.00
2 1 300.00 -66.07 -49.39 -21.37 -20.08 F 0.00
# exchange 4 REMD group 2
1 2 400.00 -29.44 -19.63 16.10 12.62 F 0.00
2 1 400.00 -38.95 -45.54 -19.58 -19.32 F 0.00
# exchange 6 REMD group 1
1 2 300.00 -34.12 -38.50 13.43 13.90 F 0.00
2 1 300.00 -58.49 -46.86 -20.34 -20.08 F 0.00
# exchange 6 REMD group 2
1 2 400.00 -14.06 -13.51 16.10 12.89 F 0.00
2 1 400.00 -31.60 -27.15 -18.52 -19.32 F 0.00
# exchange 8 REMD group 1
1 2 300.00 -36.64 -36.50 13.99 13.90 F 0.00
2 1 300.00 -58.39 -50.91 -20.34 -20.47 F 0.00
# exchange 8 REMD group 2
1 2 400.00 -18.88 -15.75 15.90 12.89 F 0.00
2 1 400.00 -34.72 -34.52 -18.52 -19.12 F 0.00
# exchange 10 REMD group 1
1 2 300.00 -34.37 -39.30 13.99 14.08 F 0.00
2 1 300.00 -59.66 -48.69 -20.35 -20.47 F 0.00
# exchange 10 REMD group 2
1 2 400.00 -8.49 -18.22 15.90 15.64 F 0.00
2 1 400.00 -36.20 -24.98 -18.30 -19.12 F 0.00
# exchange 12 REMD group 1
1 2 300.00 -23.63 -35.86 13.80 14.08 F 0.00
2 1 300.00 -56.08 -36.59 -20.35 -20.37 F 0.00
# exchange 12 REMD group 2
1 2 400.00 -9.57 -21.52 15.60 15.64 F 0.00
2 1 400.00 -39.19 -23.08 -18.30 -18.32 F 0.00
# exchange 14 REMD group 1
1 2 300.00 -29.94 -20.31 13.80 14.67 F 0.00
2 1 300.00 -41.77 -45.24 -20.49 -20.37 F 0.00
# exchange 14 REMD group 2
1 2 400.00 -19.09 -8.68 15.60 15.64 F 0.00
2 1 400.00 -26.85 -34.72 -18.27 -18.32 F 0.00
# exchange 16 REMD group 1
1 2 300.00 -22.25 -30.12 14.41 14.67 F 0.00
2 1 300.00 -50.94 -37.30 -20.49 -20.46 F 0.00
# exchange 16 REMD group 2
1 2 400.00 -2.11 -15.96 15.53 15.64 F 0.00
2 1 400.00 -33.37 -17.40 -18.27 -17.98 F 0.00
# exchange 18 REMD group 1
1 2 300.00 -34.14 -19.48 14.41 14.70 F 0.00
2 1 300.00 -40.00 -48.97 -20.50 -20.46 F 0.00
# exchange 18 REMD group 2
1 2 400.00 8.29 -11.88 15.53 15.46 F 0.00
2 1 400.00 -29.99 -4.31 -18.23 -17.98 F 0.00
# exchange 20 REMD group 1
1 2 300.00 -32.10 -35.63 15.30 14.70 F 0.00
2 1 300.00 -55.98 -48.24 -20.50 -20.43 F 0.00
# exchange 20 REMD group 2
1 2 400.00 -4.68 -13.66 15.36 15.46 F 0.00
2 1 400.00 -32.30 -17.56 -18.23 -18.08 F 0.00
# exchange 22 REMD group 1
1 2 300.00 -25.00 -16.36 15.30 14.63 F 0.00
2 1 300.00 -37.22 -38.90 -20.54 -20.43 F 0.00
# exchange 22 REMD group 2
1 2 400.00 0.46 -19.46 15.36 15.32 F 0.00
2 1 400.00 -38.51 -11.60 -18.32 -18.08 F 0.00
# exchange 24 REMD group 1
1 2 300.00 -18.75 -26.41 15.26 14.63 F 0.00
2 1 300.00 -47.38 -33.70 -20.54 -20.50 F 0.00
# exchange 24 REMD group 2
1 2 400.00 -2.90 -9.65 15.22 15.32 F 0.00
2 1 400.00 -28.25 -14.40 -18.32 -18.14 F 0.00
# exchange 26 REMD group 1
1 2 300.00 -22.27 -26.90 15.26 14.57 F 0.00
2 1 300.00 -47.79 -36.23 -20.58 -20.50 F 0.00
# exchange 26 REMD group 2
1 2 400.00 -2.98 -16.63 15.22 15.21 F 0.00
2 1 400.00 -36.21 -16.44 -18.42 -18.14 F 0.00
# exchange 28 REMD group 1
1 2 300.00 -22.05 -12.10 15.17 14.57 F 0.00
2 1 300.00 -33.67 -35.73 -20.58 -20.57 F 0.00
# exchange 28 REMD group 2
1 2 400.00 -16.84 -16.21 15.17 15.21 F 0.00
2 1 400.00 -36.59 -31.64 -18.42 -18.26 F 0.00
# exchange 30 REMD group 1
1 2 300.00 -19.60 -35.70 15.17 14.61 F 0.00
2 1 300.00 -56.47 -34.44 -20.60 -20.57 F 0.00
# exchange 30 REMD group 2
1 2 400.00 -5.45 -7.91 15.17 15.14 F 0.00
2 1 400.00 -28.76 -19.85 -18.52 -18.26 F 0.00
# exchange 32 REMD group 1
1 2 300.00 -15.07 -21.31 15.13 14.61 F 0.00
2 1 300.00 -42.61 -29.72 -20.60 -20.63 F 0.00
# exchange 32 REMD group 2
1 2 400.00 -10.30 -19.71 15.07 15.14 F 0.00
2 1 400.00 -40.67 -23.28 -18.52 -18.36 F 0.00
# exchange 34 REMD group 1
1 2 300.00 -27.80 -17.82 15.13 14.65 F 0.00
2 1 300.00 -38.34 -42.71 -20.59 -20.63 F 0.00
# exchange 34 REMD group 2
1 2 400.00 -3.46 -15.56 15.07 15.06 F 0.00
2 1 400.00 -35.89 -16.60 -18.60 -18.36 F 0.00
# exchange 36 REMD group 1
1 2 300.00 -16.70 -28.36 15.07 14.65 F 0.00
2 1 300.00 -50.41 -30.85 -20.59 -20.69 F 0.00
# exchange 36 REMD group 2
1 2 400.00 -11.84 -12.04 15.02 15.06 F 0.00
2 1 400.00 -31.47 -26.27 -18.60 -18.43 F 0.00
# exchange 38 REMD group 1
1 2 300.00 -13.82 -21.75 15.07 14.76 F 0.00
2 1 300.00 -46.33 -29.15 -20.66 -20.69 F 0.00
# exchange 38 REMD group 2
1 2 400.00 -1.42 -10.67 15.02 14.98 F 0.00
2 1 400.00 -31.89 -13.20 -18.68 -18.43 F 0.00
# exchange 40 REMD group 1
1 2 300.00 -17.90 -20.44 15.05 14.76 F 0.00
2 1 300.00 -42.67 -32.77 -20.66 -20.75 F 0.00
# exchange 40 REMD group 2
1 2 400.00 1.11 -21.65 14.98 14.98 F 0.00
2 1 400.00 -40.84 -13.35 -18.68 -18.48 F 0.00
# exchange 42 REMD group 2
1 2 400.00 -7.23 -14.73 14.98 14.93 F 0.00
2 1 400.00 -34.93 -21.42 -18.75 -18.48 F 0.00
# exchange 42 REMD group 1
1 2 300.00 -20.53 -27.57 15.05 14.72 F 0.00
2 1 300.00 -49.80 -34.34 -20.71 -20.75 F 0.00
# exchange 44 REMD group 2
1 2 400.00 -5.13 -19.43 14.92 14.93 F 0.00
2 1 400.00 -39.99 -18.69 -18.75 -18.55 F 0.00
# exchange 44 REMD group 1
1 2 300.00 -0.88 -19.05 15.14 14.72 F 0.00
2 1 300.00 -38.76 -16.53 -20.71 -20.53 F 0.00
# exchange 46 REMD group 1
1 2 300.00 -24.80 -33.30 15.14 14.68 F 0.00
2 1 300.00 -53.76 -38.62 -20.68 -20.53 F 0.00
# exchange 46 REMD group 2
1 2 400.00 -1.34 -7.96 14.92 15.02 F 0.00
2 1 400.00 -27.23 -16.99 -18.78 -18.55 F 0.00
# exchange 48 REMD group 1
1 2 300.00 -15.05 -41.06 15.09 14.68 F 0.00
2 1 300.00 -60.32 -27.19 -20.68 -20.25 F 0.00
# exchange 48 REMD group 2
1 2 400.00 11.54 -12.51 14.85 15.02 F 0.00
2 1 400.00 -32.74 -0.99 -18.78 -18.61 F 0.00
# exchange 50 REMD group 1
1 2 300.00 -25.23 -35.67 15.09 14.64 F 0.00
2 1 300.00 -54.55 -38.40 -20.14 -20.25 F 0.00
# exchange 50 REMD group 2
1 2 400.00 -1.93 -19.62 14.85 14.98 F 0.00
2 1 400.00 -39.29 -16.18 -18.82 -18.61 F 0.00
# exchange 52 REMD group 1
1 2 300.00 -29.99 -22.97 15.04 14.64 F 0.00
2 1 300.00 -42.62 -41.81 -20.14 -20.17 F 0.00
# exchange 52 REMD group 2
1 2 400.00 -2.24 -16.68 14.81 14.98 F 0.00
2 1 400.00 -37.27 -16.14 -18.82 -18.67 F 0.00
# exchange 54 REMD group 1
1 2 300.00 -19.80 -30.60 15.04 14.60 F 0.00
2 1 300.00 -50.28 -33.63 -20.09 -20.17 F 0.00
# exchange 54 REMD group 2
1 2 400.00 -13.68 -6.12 14.81 14.94 F 0.00
2 1 400.00 -27.67 -27.64 -18.88 -18.67 F 0.00
# exchange 56 REMD group 1
1 2 300.00 -27.98 -24.33 15.01 14.60 F 0.00
2 1 300.00 -44.09 -42.06 -20.09 -20.13 F 0.00
# exchange 56 REMD group 2
1 2 400.00 -12.61 -5.91 14.95 14.94 F 0.00
2 1 400.00 -26.97 -28.48 -18.88 -18.73 F 0.00
# exchange 58 REMD group 1
1 2 300.00 -26.05 -30.86 15.01 14.56 F 0.00
2 1 300.00 -50.25 -37.54 -20.01 -20.13 F 0.00
# exchange 58 REMD group 2
1 2 400.00 -1.45 -1.63 14.95 14.89 F 0.00
2 1 400.00 -23.15 -14.55 -18.93 -18.73 F 0.00
# exchange 60 REMD group 1
1 2 300.00 -36.47 -28.20 14.97 14.56 F 0.00
2 1 300.00 -48.03 -50.14 -20.01 -20.11 F 0.00
# exchange 60 REMD group 2
1 2 400.00 -9.98 -7.96 14.90 14.89 F 0.00
2 1 400.00 -28.11 -22.61 -18.93 -18.77 F 0.00
# exchange 62 REMD group 1
1 2 300.00 -29.54 -31.45 14.97 14.53 F 0.00
2 1 300.00 -51.96 -42.57 -20.03 -20.11 F 0.00
# exchange 62 REMD group 2
1 2 400.00 -8.28 7.24 14.90 14.84 F 0.00
2 1 400.00 -12.79 -20.85 -18.97 -18.77 F 0.00
# exchange 64 REMD group 1
1 2 300.00 -35.06 -24.14 14.93 14.53 F 0.00
2 1 300.00 -44.47 -47.54 -20.03 -20.12 F 0.00
# exchange 64 REMD group 2
1 2 400.00 -8.49 -9.01 14.86 14.84 F 0.00
2 1 400.00 -29.91 -21.86 -18.97 -18.82 F 0.00
# exchange 66 REMD group 1
1 2 300.00 -17.79 -28.02 14.93 14.49 F 0.00
2 1 300.00 -46.83 -30.38 -19.83 -20.12 F 0.00
# exchange 66 REMD group 2
1 2 400.00 -9.76 3.57 14.86 14.81 F 0.00
2 1 400.00 -15.85 -23.81 -18.99 -18.82 F 0.00
# exchange 68 REMD group 1
1 2 300.00 -29.22 -28.79 14.90 14.49 F 0.00
2 1 300.00 -49.31 -42.63 -19.83 -20.13 F 0.00
# exchange 68 REMD group 2
1 2 400.00 -18.68 -12.78 15.07 14.81 F 0.00
2 1 400.00 -31.81 -35.00 -18.99 -18.83 F 0.00
# exchange 70 REMD group 1
1 2 300.00 -35.48 -27.02 14.90 14.46 F 0.00
2 1 300.00 -47.55 -48.59 -19.85 -20.13 F 0.00
# exchange 70 REMD group 2
1 2 400.00 -18.15 -18.37 15.07 15.42 F 0.00
2 1 400.00 -38.58 -35.40 -19.03 -18.83 F 0.00
# exchange 72 REMD group 1
1 2 300.00 -23.40 -20.60 14.86 14.46 F 0.00
2 1 300.00 -40.64 -35.57 -19.85 -20.13 F 0.00
# exchange 72 REMD group 2
1 2 400.00 -1.62 -15.54 15.09 15.42 F 0.00
2 1 400.00 -34.86 -16.96 -19.03 -18.85 F 0.00
# exchange 74 REMD group 1
1 2 300.00 -35.31 -32.75 14.86 14.43 F 0.00
2 1 300.00 -51.40 -46.66 -19.68 -20.13 F 0.00
# exchange 74 REMD group 2
1 2 400.00 -13.87 -7.69 15.09 15.50 F 0.00
2 1 400.00 -27.23 -30.15 -19.05 -18.85 F 0.00
# exchange 76 REMD group 1
1 2 300.00 -29.90 -20.65 14.83 14.43 F 0.00
2 1 300.00 -41.03 -42.77 -19.68 -20.14 F 0.00
# exchange 76 REMD group 2
1 2 400.00 -13.84 -11.18 15.19 15.50 F 0.00
2 1 400.00 -29.71 -29.92 -19.05 -18.83 F 0.00
# exchange 78 REMD group 1
1 2 300.00 -27.42 -30.07 14.83 14.40 F 0.00
2 1 300.00 -48.48 -38.32 -19.49 -20.14 F 0.00
# exchange 78 REMD group 2
1 2 400.00 -7.08 -18.09 15.19 15.49 F 0.00
2 1 400.00 -36.85 -22.34 -19.03 -18.83 F 0.00
# exchange 80 REMD group 1
1 2 300.00 -37.65 -30.93 14.81 14.40 F 0.00
2 1 300.00 -50.24 -51.86 -19.49 -20.06 F 0.00
# exchange 80 REMD group 2
1 2 400.00 -1.24 -14.76 15.45 15.49 T 0.00
2 1 400.00 -34.00 -18.16 -19.03 -18.85 T 0.05
# exchange 82 REMD group 1
1 2 300.00 -33.57 -21.83 14.81 14.38 F 0.00
2 1 300.00 -41.81 -47.57 -19.51 -20.06 F 0.00
# exchange 82 REMD group 2
1 2 400.00 -18.47 11.42 15.45 16.80 T 0.05
2 1 400.00 -5.38 -37.53 -18.59 -18.85 T 0.05
# exchange 84 REMD group 1
1 2 300.00 -27.72 -33.23 14.79 14.38 F 0.00
2 1 300.00 -52.92 -41.92 -19.51 -20.03 F 0.00
# exchange 84 REMD group 2
1 2 400.00 6.04 -15.33 15.43 16.80 F 0.05
2 1 400.00 -34.71 -8.64 -18.59 -18.86 F 0.05
# exchange 86 REMD group 1
1 2 300.00 -33.04 -38.46 14.79 14.37 F 0.00
2 1 300.00 -59.03 -47.14 -19.53 -20.03 F 0.00
# exchange 86 REMD group 2
1 2 400.00 -8.01 -4.85 15.43 16.77 F 0.05
2 1 400.00 -25.15 -23.85 -18.62 -18.86 F 0.05
# exchange 88 REMD group 1
1 2 300.00 -30.96 -32.76 14.77 14.37 F 0.00
2 1 300.00 -51.90 -44.41 -19.53 -19.95 F 0.00
# exchange 88 REMD group 2
1 2 400.00 7.40 -13.38 15.41 16.77 F 0.05
2 1 400.00 -33.18 -7.40 -18.62 -18.89 F 0.05
# exchange 90 REMD group 1
1 2 300.00 -36.48 -40.35 14.77 14.38 F 0.00
2 1 300.00 -60.51 -50.99 -19.55 -19.95 F 0.00
# exchange 90 REMD group 2
1 2 400.00 -1.09 -14.31 15.41 16.75 F 0.04
2 1 400.00 -34.32 -16.92 -18.65 -18.89 F 0.04
# exchange 92 REMD group 1
1 2 300.00 -37.88 -25.27 14.75 14.38 F 0.00
2 1 300.00 -45.29 -51.80 -19.55 -19.95 F 0.00
# exchange 92 REMD group 2
1 2 400.00 8.48 -17.93 15.40 16.75 F 0.04
2 1 400.00 -36.59 -6.77 -18.65 -18.88 F 0.04
# exchange 94 REMD group 1
1 2 300.00 -24.26 -35.11 14.75 14.50 F 0.00
2 1 300.00 -53.58 -39.75 -19.43 -19.95 F 0.00
# exchange 94 REMD group 2
1 2 400.00 15.51 1.17 15.40 16.72 F 0.04
2 1 400.00 -17.49 1.46 -18.65 -18.88 F 0.04
# exchange 96 REMD group 1
1 2 300.00 -32.00 -28.82 14.73 14.50 F 0.00
2 1 300.00 -48.04 -45.63 -19.43 -19.89 F 0.00
# exchange 96 REMD group 2
1 2 400.00 17.64 -14.67 15.39 16.72 F 0.04
2 1 400.00 -34.56 2.45 -18.65 -18.90 F 0.04
# exchange 98 REMD group 1
1 2 300.00 -26.17 -24.45 14.73 14.48 F 0.00
2 1 300.00 -43.64 -38.48 -19.42 -19.89 F 0.00
# exchange 98 REMD group 2
1 2 400.00 7.05 -14.69 15.39 16.68 F 0.04
2 1 400.00 -33.79 -3.96 -18.66 -18.90 F 0.04
# exchange 100 REMD group 1
1 2 300.00 -27.54 -25.98 14.70 14.48 F 0.00
2 1 300.00 -45.74 -39.49 -19.42 -19.89 F 0.00
# exchange 100 REMD group 2
1 2 400.00 5.56 -12.97 15.36 16.68 F 0.04
2 1 400.00 -32.87 -7.40 -18.66 -18.93 F 0.04
|
