[gmx-users] High potential energy

[Ali Ahmed]

Hello GMX users
I'm simulating a complex system. I started with energy minimization step
which went fine then followed by a short NPT for equilibration then
followed by energy minimization for more minimization and its output as
below
Steepest Descents converged to Fmax < 10 in 3783 steps
Potential Energy  = -3.0612996e+04
Maximum force     =  9.8396473e+00 on atom 3209
Norm of force     =  1.0086957e+00

However, when I started NVT production, I see the potential of the system
goes up to a positive value
Energies (kJ/mol)
          Angle    Proper Dih. Ryckaert-Bell.  Improper Dih.          LJ-14
    7.61233e+04    8.43296e+02    2.83000e+04    2.89344e+02    6.94750e+04
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
   -1.58903e+04   -8.17942e+04   -1.07861e+04    5.24188e+03    5.14340e+03
      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
    7.69455e+04    1.16251e+05    1.93197e+05   -7.02956e+04    3.00338e+02
 Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -3.58345e+02    2.99966e+02    6.24109e-05
I don't know what happened and why the potential goes up. Should I worry
about this?

Thanks
ِAli