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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Received on Tue May 17 2005 - 14:53:01 PDT
