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

[David van der Spoel]

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