AMBER Archive (2006)

Subject: AMBER: Some warning !!! during SANDER ?

From: jitrayut jitonnom (jitrayut.018_at_gmail.com)
Date: Wed Nov 22 2006 - 02:20:36 CST

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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