AMBER Archive (2004)

Subject: AMBER: mdinfo on amber6

From: Abd Ghani Bin Abd Aziz (GS13161_at_mutiara.upm.edu.my)
Date: Mon Oct 04 2004 - 00:26:41 CDT

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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