amber6 is several years old, and at that time it was not routine to run so
many time steps. the format of the output file could not handle it. the
simulation is still fine. amber 7 and amber 8 have fixed this, and if
you know fortran you can change your amber6 to increase the number of
digits available for wriing the step number.
===================================================================
Carlos L. Simmerling, Ph.D.
Associate Professor Phone: (631) 632-1336
Center for Structural Biology Fax: (631) 632-1555
Stony Brook University Web: http://comp.chem.sunysb.edu/carlos
Stony Brook, NY 11794-5115 E-mail: carlos.simmerling.stonybrook.edu
===================================================================
Abd Ghani Bin Abd Aziz wrote:
>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 - 12:53:00 PDT
