Hi all,
I run a normal MD modeling in chlorobenzene solution. However, the Eptot is larger than zero, see the following
NSTEP = 2428000 TIME(PS) = 6906.000 TEMP(K) = 296.44 PRESS = 13.1
Etot = 7363.1105 EKtot = 4658.4425 EPtot = 2704.6680
BOND = 1235.7443 ANGLE = 1493.0086 DIHED = 1529.4918
1-4 NB = 2026.6574 1-4 EEL = 927.4736 VDWAALS = -4202.2032
EELEC = -305.5044 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 451.3434 VIRIAL = 426.5643 VOLUME = 87690.6124
Density = 1.0863
Ewald error estimate: 0.2069E-03
Although the Eptot is positive, the run keep steady up to this point. is this normal? and why?
PS: the input file is given bolow
production phase
&cntrl
imin=0,irest=1,ntx=5,
nstlim=750000,dt=0.002,
ntc=2,ntf=2,
cut=8.0, ntb=2, ntp=1, taup=2.0,
ntpr=500, ntwx=500,
ntt=3, gamma_ln=2.0,
temp0=298.0,
ioutfm=1
/
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Received on Wed Dec 21 2011 - 19:00:02 PST
