Dear amber users,
I was wondering that what is this errors that shown below. Should i concern
about this ? Indeed, i do md from different program, what i do is i run md
in amber9 and then send it run md again in amber 8 and i found these errors
that what i have done. So, any suggestions for this problems will be
appreciated.
Thanks in advanced,
Jitrayut
The errors are here,
check COM velocity, temp: 0.002738 0.01(Removed)
check COM velocity, temp: 0.003472 0.02(Removed)
check COM velocity, temp: 0.002469 0.01(Removed)
check COM velocity, temp: 0.003645 0.02(Removed)
check COM velocity, temp: 0.001310 0.00(Removed)
NSTEP = 190000 TIME(PS) = 980.000 TEMP(K) = 298.00 PRESS = -
187.0
Etot = -82550.4880 EKtot = 20391.7127 EPtot = -
102942.2008
BOND = 676.2643 ANGLE = 1842.5703 DIHED =
2268.6225
1-4 NB = 776.3001 1-4 EEL = 7245.6266 VDWAALS =
11906.0515
EELEC = -127657.6361 EHBOND = 0.0000 RESTRAINT =
0.0000
EKCMT = 8923.4190 VIRIAL = 10276.1024 VOLUME =
335112.6119
Density =
1.0192
Ewald error estimate: 0.1119E-03
------------------------------------------------------------------------------
check COM velocity, temp: 0.003755 0.02(Removed)
check COM velocity, temp: 0.005429 0.04(Removed)
check COM velocity, temp: 0.001142 0.00(Removed)
check COM velocity, temp: 0.002623 0.01(Removed)
check COM velocity, temp: 0.003282 0.02(Removed)
NSTEP = 195000 TIME(PS) = 990.000 TEMP(K) = 299.55 PRESS = -
85.7
Etot = -82620.1216 EKtot = 20497.7907 EPtot = -
103117.9124
BOND = 698.4432 ANGLE = 1775.4316 DIHED =
2296.6966
1-4 NB = 781.5175 1-4 EEL = 7272.9965 VDWAALS =
12071.5318
EELEC = -128014.5295 EHBOND = 0.0000 RESTRAINT =
0.0000
EKCMT = 9072.2442 VIRIAL = 9693.0794 VOLUME =
335372.8362
Density =
1.0185
Ewald error estimate: 0.5392E-04
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Received on Wed Nov 22 2006 - 23:01:45 PST
