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
------------------------------------------------------------------------------
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
------------------------------------------------------------------------------
...
Received on Fri Nov 08 2002 - 06:08:38 PST
