Custom Search
--- > 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 acruz.tccg8:~/amber8/test/pb_pgb> cat 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 ----------------------------------------------------------------------- The AMBER Mail Reflector To post, send mail to amber.scripps.edu To unsubscribe, send "unsubscribe amber" to majordomo.scripps.eduReceived on Mon Jun 27 2005 - 17:53:00 PDT