[gmx-users] Regarding Simulation

Omkar Singh omkantnirala92 at gmail.com
Sun May 26 08:16:24 CEST 2019


Hello gromacs users,
I am doing protein-water  simulation with calculating velocity. I am
getting thins kind of checkpoint files,

Energies (kJ/mol)
       G96Angle    Proper Dih.  Improper Dih.          LJ-14     Coulomb-14
    1.92508e+03    1.15716e+03    6.91130e+02   -1.22494e+02    1.70241e+04
        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.      Potential
    9.37486e+04   -2.58204e+03   -6.26105e+05    1.62962e+03   -5.12634e+05
    Kinetic En.   Total Energy  Conserved En.    Temperature Pres. DC (bar)
    8.23638e+04   -4.30270e+05   -1.00795e+06    2.97016e+02   -1.27048e+02
 Pressure (bar)   Constr. rmsd
   -1.49490e+02    2.24907e-05

Writing checkpoint, step 89675360 at Sun May 26 08:34:47 2019


Writing checkpoint, step 89679840 at Sun May 26 08:49:54 2019


Writing checkpoint, step 89684160 at Sun May 26 09:04:53 2019


Writing checkpoint, step 89688640 at Sun May 26 09:19:57 2019


Writing checkpoint, step 89693200 at Sun May 26 09:34:45 2019


Writing checkpoint, step 89697280 at Sun May 26 09:50:18 2019,
Why it is happening? Can any tell?
Thanks


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