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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