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--- > Etot = -3404.4787 EKtot = 2056.0343 EPtot = -5460.5130 79c79,80 < EELEC = -10563.1142 EHBOND = 0.0000 RESTRAINT = 0.0000 --- > EELEC = -10563.1142 EHBOND = 0.0000 RESTRAINT = 5.4666 > EAMBER (non-restraint) = -5465.9796 82c83 < Etot = -3123.6124 EKtot = 2059.0258 EPtot = -5182.6382 --- > Etot = -3118.1049 EKtot = 2059.0258 EPtot = -5177.1307 85c86,87 < EELEC = -10278.2360 EHBOND = 0.0000 RESTRAINT = 0.0000 --- > EELEC = -10278.2360 EHBOND = 0.0000 RESTRAINT = 5.5075 > EAMBER (non-restraint) = -5182.6382 88c90 < Etot = -2528.5047 EKtot = 2062.6979 EPtot = -4591.2026 --- > Etot = -2522.9589 EKtot = 2062.6979 EPtot = -4585.6568 91c93,94 < EELEC = -9683.9435 EHBOND = 0.0000 RESTRAINT = 0.0000 --- > EELEC = -9683.9435 EHBOND = 0.0000 RESTRAINT = 5.5458 > EAMBER (non-restraint) = -4591.2026 94c97 < Etot = -2632.0275 EKtot = 2065.0507 EPtot = -4697.0781 --- > Etot = -2626.4425 EKtot = 2065.0507 EPtot = -4691.4932 97c100,101 < EELEC = -9790.3406 EHBOND = 0.0000 RESTRAINT = 0.0000 --- > EELEC = -9790.3406 EHBOND = 0.0000 RESTRAINT = 5.5849 > EAMBER (non-restraint) = -4697.0781 100c104 < Etot = -2212.6180 EKtot = 2067.1602 EPtot = -4279.7782 --- > Etot = -2206.9886 EKtot = 2067.1602 EPtot = -4274.1488 103c107,108 < EELEC = -9375.8541 EHBOND = 0.0000 RESTRAINT = 0.0000 --- > EELEC = -9375.8541 EHBOND = 0.0000 RESTRAINT = 5.6294 > EAMBER (non-restraint) = -4279.7782 106c111 < Etot = -2169.0050 EKtot = 2071.9568 EPtot = -4240.9618 --- > Etot = -2163.3249 EKtot = 2071.9568 EPtot = -4235.2817 109c114,115 < EELEC = -9337.1289 EHBOND = 0.0000 RESTRAINT = 0.0000 --- > EELEC = -9337.1289 EHBOND = 0.0000 RESTRAINT = 5.6801 > EAMBER (non-restraint) = -4240.9618 112c118 < Etot = -2262.0104 EKtot = 2078.8740 EPtot = -4340.8844 --- > Etot = -2256.2752 EKtot = 2078.8740 EPtot = -4335.1492 115c121,122 < EELEC = -9432.5989 EHBOND = 0.0000 RESTRAINT = 0.0000 --- > EELEC = -9432.5989 EHBOND = 0.0000 RESTRAINT = 5.7352 > EAMBER (non-restraint) = -4340.8844 118c125 < Etot = -2203.8057 EKtot = 2080.8099 EPtot = -4284.6156 --- > Etot = -2198.0108 EKtot = 2080.8099 EPtot = -4278.8206 121c128,129 < EELEC = -9372.4246 EHBOND = 0.0000 RESTRAINT = 0.0000 --- > EELEC = -9372.4246 EHBOND = 0.0000 RESTRAINT = 5.7949 > EAMBER (non-restraint) = -4284.6156 124c132 < Etot = -2395.9516 EKtot = 2071.9637 EPtot = -4467.9154 --- > Etot = -2390.0945 EKtot = 2071.9637 EPtot = -4462.0582 127c135,136 < EELEC = -9558.7661 EHBOND = 0.0000 RESTRAINT = 0.0000 --- > EELEC = -9558.7661 EHBOND = 0.0000 RESTRAINT = 5.8572 > EAMBER (non-restraint) = -4467.9154 133c142 < Etot = -2540.8014 EKtot = 2054.1400 EPtot = -4594.9413 --- > Etot = -2534.8800 EKtot = 2054.1400 EPtot = -4589.0200 136c145,146 < EELEC = -9694.9860 EHBOND = 0.0000 RESTRAINT = 0.0000 --- > EELEC = -9694.9860 EHBOND = 0.0000 RESTRAINT = 5.9213 > EAMBER (non-restraint) = -4594.9413 140c150 < Etot = -2547.8282 EKtot = 2066.7713 EPtot = -4614.5995 --- > Etot = -2542.1559 EKtot = 2066.7713 EPtot = -4608.9272 143c153,154 < EELEC = -9708.7393 EHBOND = 0.0000 RESTRAINT = 0.0000 --- > EELEC = -9708.7393 EHBOND = 0.0000 RESTRAINT = 5.6723 > EAMBER (non-restraint) = -4614.5995 147c158 < Etot = 395.1289 EKtot = 8.6714 EPtot = 388.8816 --- > Etot = 395.2189 EKtot = 8.6714 EPtot = 388.9719 150c161,162 < EELEC = 390.1930 EHBOND = 0.0000 RESTRAINT = 0.0000 --- > EELEC = 390.1930 EHBOND = 0.0000 RESTRAINT = 0.1450 > EAMBER (non-restraint) = 388.8269 cd pb_pgb; ./Run.pbpgb diffing mdout.pbpgb.save with mdout.pbpgb possible FAILURE: check mdout.pbpgb.dif acruz.tccg5:~/amber/amber8/test/pb_pgb> more mdout.pbpgb.dif 66c66 < Etot = -14371.5201 EKtot = 3870.9870 EPtot = -18242.5071 --- > Etot = -14329.6226 EKtot = 3870.9870 EPtot = -18200.6096 69c69,70 < EELEC = -24281.4685 EGB = 0.0000 RESTRAINT = 0.0000 --- > EELEC = -24281.4685 EGB = 0.0000 RESTRAINT = 41.8975 > EAMBER (non-restraint) = -18242.5071 72c73 < Etot = -14371.3557 EKtot = 3855.1841 EPtot = -18226.5398 --- > Etot = -14329.7248 EKtot = 3855.1841 EPtot = -18184.9089 75c76,77 < EELEC = -24277.4299 EGB = 0.0000 RESTRAINT = 0.0000 --- > EELEC = -24277.4299 EGB = 0.0000 RESTRAINT = 41.6310 > EAMBER (non-restraint) = -18226.5398 78c80 < Etot = -14371.0657 EKtot = 3845.7886 EPtot = -18216.8542 --- > Etot = -14329.6623 EKtot = 3845.7886 EPtot = -18175.4508 81c83,84 < EELEC = -24274.7240 EGB = 0.0000 RESTRAINT = 0.0000 --- > EELEC = -24274.7240 EGB = 0.0000 RESTRAINT = 41.4034 > EAMBER (non-restraint) = -18216.8542 84c87 < Etot = -14371.2605 EKtot = 3843.8455 EPtot = -18215.1060 --- > Etot = -14330.0477 EKtot = 3843.8455 EPtot = -18173.8933 87c90,91 < EELEC = -24273.3960 EGB = 0.0000 RESTRAINT = 0.0000 --- > EELEC = -24273.3960 EGB = 0.0000 RESTRAINT = 41.2128 > EAMBER (non-restraint) = -18215.1060 90c94 < Etot = -14371.3474 EKtot = 3848.9511 EPtot = -18220.2985 --- > Etot = -14330.2871 EKtot = 3848.9511 EPtot = -18179.2382 93c97,98 < EELEC = -24272.3671 EGB = 0.0000 RESTRAINT = 0.0000 --- > EELEC = -24272.3671 EGB = 0.0000 RESTRAINT = 41.0603 > EAMBER (non-restraint) = -18220.2985 96c101 < Etot = -14371.4557 EKtot = 3859.3314 EPtot = -18230.7872 --- > Etot = -14330.5031 EKtot = 3859.3314 EPtot = -18189.8346 99c104,105 < EELEC = -24271.6192 EGB = 0.0000 RESTRAINT = 0.0000 --- > EELEC = -24271.6192 EGB = 0.0000 RESTRAINT = 40.9526 > EAMBER (non-restraint) = -18230.7872 102c108 < Etot = -14371.5396 EKtot = 3872.1405 EPtot = -18243.6801 --- > Etot = -14330.6588 EKtot = 3872.1405 EPtot = -18202.7993 105c111,112 < EELEC = -24270.6614 EGB = 0.0000 RESTRAINT = 0.0000 --- > EELEC = -24270.6614 EGB = 0.0000 RESTRAINT = 40.8808 > EAMBER (non-restraint) = -18243.6801 108c115 < Etot = -14371.4401 EKtot = 3884.4149 EPtot = -18255.8550 --- > Etot = -14330.6005 EKtot = 3884.4149 EPtot = -18215.0154 111c118,119 < EELEC = -24269.1041 EGB = 0.0000 RESTRAINT = 0.0000 --- > EELEC = -24269.1041 EGB = 0.0000 RESTRAINT = 40.8396 > EAMBER (non-restraint) = -18255.8550 114c122 < Etot = -14371.3442 EKtot = 3893.7656 EPtot = -18265.1098 --- > Etot = -14330.5209 EKtot = 3893.7656 EPtot = -18224.2865 117c125,126 < EELEC = -24267.0114 EGB = 0.0000 RESTRAINT = 0.0000 --- > EELEC = -24267.0114 EGB = 0.0000 RESTRAINT = 40.8233 > EAMBER (non-restraint) = -18265.1098 120c129 < Etot = -14371.0865 EKtot = 3898.7752 EPtot = -18269.8617 --- > Etot = -14330.2612 EKtot = 3898.7752 EPtot = -18229.0364 123c132,133 < EELEC = -24264.0719 EGB = 0.0000 RESTRAINT = 0.0000 --- > EELEC = -24264.0719 EGB = 0.0000 RESTRAINT = 40.8253 > EAMBER (non-restraint) = -18269.8617 127c137 < Etot = -14371.3416 EKtot = 3867.3184 EPtot = -18238.6599 --- > Etot = -14330.1889 EKtot = 3867.3184 EPtot = -18197.5073 130c140,141 < EELEC = -24272.1854 EGB = 0.0000 RESTRAINT = 0.0000 --- > EELEC = -24272.1854 EGB = 0.0000 RESTRAINT = 41.1527 > EAMBER (non-restraint) = -18238.6599 134c145 < Etot = 0.1555 EKtot = 18.9232 EPtot = 18.9344 --- > Etot = 0.3805 EKtot = 18.9232 EPtot = 19.1072 137c148,149 < EELEC = 4.7577 EGB = 0.0000 RESTRAINT = 0.0000 --- > EELEC = 4.7577 EGB = 0.0000 RESTRAINT = 0.3586 > EAMBER (non-restraint) = 18.7485 Which could be the problem? How critical it is?? Thank you Anthony ----------------------------------------------------------------------- The AMBER Mail Reflector To post, send mail to amber.scripps.edu To unsubscribe, send "unsubscribe amber" to majordomo.scripps.eduReceived on Tue Apr 26 2005 - 11:53:00 PDT