[gmx-users] Why Total Energy is positive??

[uki zhu]

Dear David,
If it is fine, then how can I compare the result with ab inito's? Thanks.

On 9/5/07, David van der Spoel <spoel at xray.bmc.uu.se> wrote:
>
> uki zhu wrote:
> > Hi, gmx-users,
> > These days I am trying to do some systems about carbon tubes. And I
> > found Total Energy of the system is positive  whether Energy
> > Minimization or MD. The amount of Total Energy is about  E03.
> >
> > For example,
> > ""
> >       Step           Time         Lambda
> >            5000        5.00000        0.00000
> >
> >    Energies (kJ/mol)
> >           Morse       G96Angle    Proper Dih.        LJ (SR)   Coulomb
> (SR)
> >     5.92521e+02    9.76865e+02    6.24199e+03   -1.72019e+03
> 0.00000e+00
> >       Potential    Kinetic En.   Total Energy    Temperature Pressure
> (bar)
> >     6.09119e+03    3.32193e+03    9.41312e+03    3.02677e+02
> 8.29506e-02
> > ""
> > in a log file.
> >
> > Is anyone who can help me to solve this problem?
> >
> > Thanks very much.
> >
> this is not a problem. it is fine.
>
> --
> David van der Spoel, Ph.D.
> Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
> Box 596, 75124 Uppsala, Sweden. Phone:  +46184714205. Fax: +4618511755.
> spoel at xray.bmc.uu.se    spoel at gromacs.org   http://folding.bmc.uu.se
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