[gmx-users] Senthil Kandasamy,about hole again

[David]

On Sun, 2003-02-23 at 05:49, nanyu101 wrote:
> But I failed in mdrun,the system told me as follows.
>   Rel. Constraint Deviation:  Max    between atoms     RMS
>        Before LINCS         0.000234   1600   1601   0.000006
>         After LINCS         0.000005   5546   5547   0.000001
> 
>    Energies (kJ/mol)
>        G96Angle    Proper Dih.  Improper Dih.          LJ-14     Coulomb-14
>     1.25968e+04    8.91394e+03    1.13075e+03   -1.41875e+03    2.73782e+04
>         LJ (SR)   Coulomb (SR)   Coulomb (LR) Position Rest.      Potential
>    -9.55075e+03   -9.68782e+04   -7.57314e+04    1.50472e+03   -1.32055e+05
>     Kinetic En.   Total Energy    Temperature Pressure (bar)
>     4.88692e+04   -8.31854e+04    4.43307e+02    1.75477e+03
> 
>            Step           Time         Lambda      Annealing
>            4780        0.47800        0.00000        1.00000
> 
>    Rel. Constraint Deviation:  Max    between atoms     RMS
>        Before LINCS         0.000247   1600   1601   0.000006
>         After LINCS         0.000006   1573   1592   0.000001
> 
> I don't know the reason.Maybe you can resolve my puzzle.Thanks for your former comments.That comments gave me many assistants.

There is nothing strange with the output above, except that the
temperature is high, and the pressure is quite high too. Are you sure
the density of your system is correct?


-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Dept. of Cell and Molecular Biology
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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