[gmx-users] High value of Potential energy

[ravi kant]

Dear all,

I am trying to simulate a cnt (1.2nm diameter, 4nm length) at 300k and at
1000K. For this  I frozen the C-atoms and then ran the energy minimization
to make sure that system is ok.
After having run the molecular dynamics simulation, I am getting a high
value for potential energy of the order (10^8).

please suggest me to overcome this problem.


Thanks

A Ravi Kant
IIT Kanpur
India
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