********>Bugfix 45: Author: Dave Case Date: 06/29/2005 Programs: sander Description: The output of one of the test cases was not updated to reflect the changes caused by bugfix.33. Fix: Apply the following patch to $AMBERHOME/test/pb_pgb/mdout.pbpgb.save ------------------------------------------------------------------------------ *** mdout.pbpgb.save 2004/03/01 22:22:42 1.7 --- mdout.pbpgb.save 2005/06/29 16:07:18 *************** *** 117,198 **** NSTEP = 1 TIME(PS) = 4.001 TEMP(K) = 298.86 PRESS = 0.0 ! Etot = -14371.5201 EKtot = 3870.9870 EPtot = -18242.5071 BOND = 88.3363 ANGLE = 277.6019 DIHED = 316.0071 1-4 NB = 199.4596 1-4 EEL = 3059.3939 VDWAALS = 2098.1626 ! EELEC = -24281.4685 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2 TIME(PS) = 4.002 TEMP(K) = 297.64 PRESS = 0.0 ! Etot = -14371.3557 EKtot = 3855.1841 EPtot = -18226.5398 BOND = 93.6077 ANGLE = 283.6668 DIHED = 317.3505 1-4 NB = 199.7168 1-4 EEL = 3058.8252 VDWAALS = 2097.7231 ! EELEC = -24277.4299 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3 TIME(PS) = 4.003 TEMP(K) = 296.91 PRESS = 0.0 ! Etot = -14371.0657 EKtot = 3845.7886 EPtot = -18216.8542 BOND = 97.6180 ANGLE = 286.8598 DIHED = 318.5198 1-4 NB = 199.8164 1-4 EEL = 3057.9634 VDWAALS = 2097.0923 ! EELEC = -24274.7240 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4 TIME(PS) = 4.004 TEMP(K) = 296.76 PRESS = 0.0 ! Etot = -14371.2605 EKtot = 3843.8455 EPtot = -18215.1060 BOND = 99.5595 ANGLE = 286.5915 DIHED = 319.3829 1-4 NB = 199.7427 1-4 EEL = 3056.7999 VDWAALS = 2096.2135 ! EELEC = -24273.3960 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5 TIME(PS) = 4.005 TEMP(K) = 297.16 PRESS = 0.0 ! Etot = -14371.3474 EKtot = 3848.9511 EPtot = -18220.2985 BOND = 99.2020 ANGLE = 283.1707 DIHED = 319.8389 1-4 NB = 199.5079 1-4 EEL = 3055.3434 VDWAALS = 2095.0057 ! EELEC = -24272.3671 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6 TIME(PS) = 4.006 TEMP(K) = 297.96 PRESS = 0.0 ! Etot = -14371.4557 EKtot = 3859.3314 EPtot = -18230.7872 BOND = 96.9481 ANGLE = 277.6425 DIHED = 319.8333 1-4 NB = 199.1482 1-4 EEL = 3053.6194 VDWAALS = 2093.6405 ! EELEC = -24271.6192 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7 TIME(PS) = 4.007 TEMP(K) = 298.95 PRESS = 0.0 ! Etot = -14371.5396 EKtot = 3872.1405 EPtot = -18243.6801 BOND = 93.6798 ANGLE = 271.4535 DIHED = 319.3672 1-4 NB = 198.7150 1-4 EEL = 3051.6675 VDWAALS = 2092.0982 ! EELEC = -24270.6614 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8 TIME(PS) = 4.008 TEMP(K) = 299.90 PRESS = 0.0 ! Etot = -14371.4401 EKtot = 3884.4149 EPtot = -18255.8550 BOND = 90.4635 ANGLE = 266.0539 DIHED = 318.4966 1-4 NB = 198.2636 1-4 EEL = 3049.5370 VDWAALS = 2090.4347 ! EELEC = -24269.1041 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9 TIME(PS) = 4.009 TEMP(K) = 300.62 PRESS = 0.0 ! Etot = -14371.3442 EKtot = 3893.7656 EPtot = -18265.1098 BOND = 88.2150 ANGLE = 262.5344 DIHED = 317.3261 1-4 NB = 197.8414 1-4 EEL = 3047.2809 VDWAALS = 2088.7038 ! EELEC = -24267.0114 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10 TIME(PS) = 4.010 TEMP(K) = 301.01 PRESS = 0.0 ! Etot = -14371.0865 EKtot = 3898.7752 EPtot = -18269.8617 BOND = 87.4510 ANGLE = 261.3871 DIHED = 315.9945 1-4 NB = 197.4781 1-4 EEL = 3044.9515 VDWAALS = 2086.9480 ! EELEC = -24264.0719 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ --- 117,208 ---- NSTEP = 1 TIME(PS) = 4.001 TEMP(K) = 298.86 PRESS = 0.0 ! Etot = -14329.6226 EKtot = 3870.9870 EPtot = -18200.6096 BOND = 88.3363 ANGLE = 277.6019 DIHED = 316.0071 1-4 NB = 199.4596 1-4 EEL = 3059.3939 VDWAALS = 2098.1626 ! EELEC = -24281.4685 EGB = 0.0000 RESTRAINT = 41.8975 ! EAMBER (non-restraint) = -18242.5071 ------------------------------------------------------------------------------ NSTEP = 2 TIME(PS) = 4.002 TEMP(K) = 297.64 PRESS = 0.0 ! Etot = -14329.7248 EKtot = 3855.1841 EPtot = -18184.9089 BOND = 93.6077 ANGLE = 283.6668 DIHED = 317.3505 1-4 NB = 199.7168 1-4 EEL = 3058.8252 VDWAALS = 2097.7231 ! EELEC = -24277.4299 EGB = 0.0000 RESTRAINT = 41.6310 ! EAMBER (non-restraint) = -18226.5398 ------------------------------------------------------------------------------ NSTEP = 3 TIME(PS) = 4.003 TEMP(K) = 296.91 PRESS = 0.0 ! Etot = -14329.6623 EKtot = 3845.7886 EPtot = -18175.4508 BOND = 97.6180 ANGLE = 286.8598 DIHED = 318.5198 1-4 NB = 199.8164 1-4 EEL = 3057.9634 VDWAALS = 2097.0923 ! EELEC = -24274.7240 EGB = 0.0000 RESTRAINT = 41.4034 ! EAMBER (non-restraint) = -18216.8542 ------------------------------------------------------------------------------ NSTEP = 4 TIME(PS) = 4.004 TEMP(K) = 296.76 PRESS = 0.0 ! Etot = -14330.0477 EKtot = 3843.8455 EPtot = -18173.8933 BOND = 99.5595 ANGLE = 286.5915 DIHED = 319.3829 1-4 NB = 199.7427 1-4 EEL = 3056.7999 VDWAALS = 2096.2135 ! EELEC = -24273.3960 EGB = 0.0000 RESTRAINT = 41.2128 ! EAMBER (non-restraint) = -18215.1060 ------------------------------------------------------------------------------ NSTEP = 5 TIME(PS) = 4.005 TEMP(K) = 297.16 PRESS = 0.0 ! Etot = -14330.2871 EKtot = 3848.9511 EPtot = -18179.2382 BOND = 99.2020 ANGLE = 283.1707 DIHED = 319.8389 1-4 NB = 199.5079 1-4 EEL = 3055.3434 VDWAALS = 2095.0057 ! EELEC = -24272.3671 EGB = 0.0000 RESTRAINT = 41.0603 ! EAMBER (non-restraint) = -18220.2985 ------------------------------------------------------------------------------ NSTEP = 6 TIME(PS) = 4.006 TEMP(K) = 297.96 PRESS = 0.0 ! Etot = -14330.5031 EKtot = 3859.3314 EPtot = -18189.8346 BOND = 96.9481 ANGLE = 277.6425 DIHED = 319.8333 1-4 NB = 199.1482 1-4 EEL = 3053.6194 VDWAALS = 2093.6405 ! EELEC = -24271.6192 EGB = 0.0000 RESTRAINT = 40.9526 ! EAMBER (non-restraint) = -18230.7872 ------------------------------------------------------------------------------ NSTEP = 7 TIME(PS) = 4.007 TEMP(K) = 298.95 PRESS = 0.0 ! Etot = -14330.6588 EKtot = 3872.1405 EPtot = -18202.7993 BOND = 93.6798 ANGLE = 271.4535 DIHED = 319.3672 1-4 NB = 198.7150 1-4 EEL = 3051.6675 VDWAALS = 2092.0982 ! EELEC = -24270.6614 EGB = 0.0000 RESTRAINT = 40.8808 ! EAMBER (non-restraint) = -18243.6801 ------------------------------------------------------------------------------ NSTEP = 8 TIME(PS) = 4.008 TEMP(K) = 299.90 PRESS = 0.0 ! Etot = -14330.6005 EKtot = 3884.4149 EPtot = -18215.0154 BOND = 90.4635 ANGLE = 266.0539 DIHED = 318.4966 1-4 NB = 198.2636 1-4 EEL = 3049.5370 VDWAALS = 2090.4347 ! EELEC = -24269.1041 EGB = 0.0000 RESTRAINT = 40.8396 ! EAMBER (non-restraint) = -18255.8550 ------------------------------------------------------------------------------ NSTEP = 9 TIME(PS) = 4.009 TEMP(K) = 300.62 PRESS = 0.0 ! Etot = -14330.5209 EKtot = 3893.7656 EPtot = -18224.2865 BOND = 88.2150 ANGLE = 262.5344 DIHED = 317.3261 1-4 NB = 197.8414 1-4 EEL = 3047.2809 VDWAALS = 2088.7038 ! EELEC = -24267.0114 EGB = 0.0000 RESTRAINT = 40.8233 ! EAMBER (non-restraint) = -18265.1098 ------------------------------------------------------------------------------ NSTEP = 10 TIME(PS) = 4.010 TEMP(K) = 301.01 PRESS = 0.0 ! Etot = -14330.2612 EKtot = 3898.7752 EPtot = -18229.0364 BOND = 87.4510 ANGLE = 261.3871 DIHED = 315.9945 1-4 NB = 197.4781 1-4 EEL = 3044.9515 VDWAALS = 2086.9480 ! EELEC = -24264.0719 EGB = 0.0000 RESTRAINT = 40.8253 ! EAMBER (non-restraint) = -18269.8617 ------------------------------------------------------------------------------ *************** *** 200,209 **** NSTEP = 10 TIME(PS) = 4.010 TEMP(K) = 298.58 PRESS = 0.0 ! Etot = -14371.3416 EKtot = 3867.3184 EPtot = -18238.6599 BOND = 93.5081 ANGLE = 275.6962 DIHED = 318.2117 1-4 NB = 198.9690 1-4 EEL = 3053.5382 VDWAALS = 2093.6022 ! EELEC = -24272.1854 EGB = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ --- 210,220 ---- NSTEP = 10 TIME(PS) = 4.010 TEMP(K) = 298.58 PRESS = 0.0 ! Etot = -14330.1889 EKtot = 3867.3184 EPtot = -18197.5073 BOND = 93.5081 ANGLE = 275.6962 DIHED = 318.2117 1-4 NB = 198.9690 1-4 EEL = 3053.5382 VDWAALS = 2093.6022 ! EELEC = -24272.1854 EGB = 0.0000 RESTRAINT = 41.1527 ! EAMBER (non-restraint) = -18238.6599 ------------------------------------------------------------------------------ *************** *** 211,221 **** NSTEP = 10 TIME(PS) = 4.010 TEMP(K) = 1.46 PRESS = 0.0 ! Etot = 0.1555 EKtot = 18.9232 EPtot = 18.9344 BOND = 4.4556 ANGLE = 9.2688 DIHED = 1.3951 1-4 NB = 0.8059 1-4 EEL = 4.7762 VDWAALS = 3.7325 ! EELEC = 4.7577 EGB = 0.0000 RESTRAINT = 0.0000 ! |E(PBS) = 0.4198 ------------------------------------------------------------------------------ --- 222,233 ---- NSTEP = 10 TIME(PS) = 4.010 TEMP(K) = 1.46 PRESS = 0.0 ! Etot = 0.3805 EKtot = 18.9232 EPtot = 19.1072 BOND = 4.4556 ANGLE = 9.2688 DIHED = 1.3951 1-4 NB = 0.8059 1-4 EEL = 4.7762 VDWAALS = 3.7325 ! EELEC = 4.7577 EGB = 0.0000 RESTRAINT = 0.3586 ! EAMBER (non-restraint) = 18.7485 ! |E(PBS) = 0.2316 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Temporary workarounds: none