AMBER Archive (2002)

Subject: Sander: check COM velocity, temp: 0.000000 0.00(Removed)

From: Miguel de Federico de la Rúa (miguel_at_qorws11.uab.es)
Date: Fri Nov 08 2002 - 08:08:38 CST

 I'm running a molecular dynamic simulation, and in the output file, I have
found repeatedly one "suspicious" message.

check COM velocity, temp: 0.000000 0.00(Removed)

 Maybe is a basic question but, could anybody tell my what this means ?

Thak you in advance,

Miguel.

The message is located i the .out file as follows:

...
check COM velocity, temp: 0.000000 0.00(Removed)

 NSTEP = 17000 TIME(PS) = 27.000 TEMP(K) = 296.76 PRESS = 0.0
 Etot = -72909.7427 EKtot = 17134.5128 EPtot = -90044.2555
 BOND = 21.9635 ANGLE = 80.8685 DIHED = 156.8680
 1-4 NB = 41.7342 1-4 EEL = 390.7611 VDWAALS = 13545.0726
 EELEC = -104281.5235 EHBOND = 0.0000 RESTRAINT = 0.0000
 Ewald error estimate: 0.1279E-03
 
------------------------------------------------------------------------------

check COM velocity, temp: 0.000000 0.00(Removed)

 NSTEP = 18000 TIME(PS) = 28.000 TEMP(K) = 297.32 PRESS = 0.0
 Etot = -72929.1277 EKtot = 17166.5512 EPtot = -90095.6789
 BOND = 26.8212 ANGLE = 75.6050 DIHED = 153.9561
 1-4 NB = 39.9963 1-4 EEL = 387.1737 VDWAALS = 13503.7999
 EELEC = -104283.0311 EHBOND = 0.0000 RESTRAINT = 0.0000
 Ewald error estimate: 0.9559E-04
 
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check COM velocity, temp: 0.000000 0.00(Removed)

 NSTEP = 19000 TIME(PS) = 29.000 TEMP(K) = 299.09 PRESS = 0.0
 Etot = -73017.5863 EKtot = 17268.8827 EPtot = -90286.4690
 BOND = 26.1535 ANGLE = 73.0968 DIHED = 152.3973
 1-4 NB = 47.6349 1-4 EEL = 386.2458 VDWAALS = 13481.4590
 EELEC = -104453.4562 EHBOND = 0.0000 RESTRAINT = 0.0000
 Ewald error estimate: 0.8685E-04
 
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