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

[Robert Johnson]

Think about what a carbon nanotube is....you can think about it as a
rolled up graphene sheet. Graphene is made up entirely of sp2 carbons
- which means that the carbons want to reside in a planar arrangement.
Rolling the sheet up into a tube requires energy. Your positive energy
reflects this.
Bob


On 9/5/07, uki zhu <ukizhu at gmail.com> 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.
>
> uki
>
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