AMBER Archive (2005)

Subject: AMBER: Message in .out file

From: Atilio Anzellotti (aanzellotti_at_mail2.vcu.edu)
Date: Tue May 17 2005 - 07:31:36 CDT


Dear Sir(s),
 
  I am running a dynamics with DNA in WATBOX216 and I found
out that in some points of my .out file the message below
can be seen:
 
check COM velocity, temp: 0.003173 0.02(Removed)
 
 NSTEP = 2000 TIME(PS) = 2.000 TEMP(K) = 219.14
PRESS = -131.6
 Etot = -69156.9521 EKtot = 9041.1107 EPtot
= -78198.0628
 BOND = 63.5292 ANGLE = 205.7726 DIHED
= 747.8060
 1-4 NB = 300.9505 1-4 EEL = -4492.8837 VDWAALS
= 10249.7063
 EELEC = -85336.2058 EHBOND = 0.0000 RESTRAINT
= 63.2620
 EAMBER (non-restraint) = -78261.3248
 EKCMT = 4622.0550 VIRIAL = 5311.9692 VOLUME
= 242802.5159
                                                Density
= 0.8711
 Ewald error estimate: 0.8205E-04
 
I am particularly worried about the "removed" part, is this
normal?
 
Many Thanks.
 
Atilio Anzellotti.
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