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flypig1103

应助: (幼儿园)
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虫号: 831750

[交流] 【求助】amber中的Distance restraint？已有2人参与

大家好：
  我在跑md的时候用到了nmr distance restraint，但是跑出的结果也就是out文件中出现了一下，弱弱的问一下这样正常吗？就是在250step后竟然nmr restraint 为0？
NSTEP =       0 TIME(PS) =    0.000  TEMP(K) =    0.00  PRESS =    0.0
Etot = -354165.8192  EKtot =       0.0000  EPtot    = -354165.8192
BOND =    323.2417  ANGLE =    1484.8635  DIHED    =    2630.5202
1-4 NB =    1853.1531  1-4 EEL =    23829.9363  VDWAALS =    62903.2679
EELEC  = -447237.1261  EHBOND  =       0.0000  RESTRAINT  =       46.3241
EAMBER (non-restraint)  = -354212.1433
Ewald error estimate: 0.1509E-03
------------------------------------------------------------------------------

NMR restraints: Bond = 46.324 Angle =    0.000 Torsion =    0.000
===============================================================================

NSTEP =    250 TIME(PS) =    0.250  TEMP(K) = 16.33  PRESS =    0.0
Etot = -300871.8202  EKtot =    2700.2781  EPtot    = -303572.0983
BOND =    374.7332  ANGLE =    1603.3394  DIHED    =    2663.7262
1-4 NB =    1865.1801  1-4 EEL =    23834.0649  VDWAALS =    46987.7396
EELEC  = -380900.8816  EHBOND  =       0.0000  RESTRAINT  =       0.0000
Ewald error estimate: 0.3079E-03
------------------------------------------------------------------------------

NMR restraints: Bond = 0.000 Angle =    0.000 Torsion =    0.000
===============================================================================

[ Last edited by lei0736 on 2009-11-25 at 13:26 ]

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