[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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