********>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