dear amber users,
i want to ask, why when my simulation achieved 1 000 000 timestep the value
(in mdinfo file) become ****** . can somebody help me to coorect this? i
paste to you the mdinfo output.
NSTEP =****** TIME(PS) = 3131.250 TEMP(K) = 299.52 PRESS = 25.22
Etot = -78080.7341 EKtot = 21030.6944 EPtot = -99111.4285
BOND = 1041.8529 ANGLE = 2951.9098 DIHED = 2114.2128
1-4 NB = 1305.9002 1-4 EEL = 18666.3708 VDWAALS = 9978.1559
EELEC = -135169.8311 EHBOND = 0.0000 CONSTRAINT = 0.0000
EKCMT = 8368.7903 VIRIAL = 8186.1552 VOLUME = 335389.5619
Density = 1.0382
Ewald error estimate: 0.1866E-04
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Received on Mon Oct 04 2004 - 06:53:00 PDT
