Hi, I want to simulate 3x3x0.8 water film (bulk water) first creat the water,
genbox -cs -o film.gro -box 3 3 0.8 then, i EM the bulk water; Using steep, but t = 0.011 ps: Water molecule starting at atom 298 can not be settled. Check for bad contacts and/or reduce the timestep. Wrote pdb files with previous and current coordinates then i run, and i get the result. I use NPT, and T=300K. I run several times, but the final T was still 411K. So what could i do to get EM process successful? And what is the reason ? why i can not control the T 300K? Energy Average RMSD Fluct. Drift Tot-Drift ------------------------------------------------------------------------------- Potential -9496.38 136.145 135.455 -0.158085 -47.4256 Kinetic En. 2358.2 73.5876 73.5471 -0.0281891 -8.45676 Total Energy -7138.19 136.284 135.326 -0.186274 -55.8824 Temperature 411.945 12.8548 12.8477 -0.00492426 -1.47728 Pressure (bar) -1.66406 704.355 704.355 -0.00424907 -1.27473 Box-X 2.91791 0.0128965 0.0128789 -7.7826e-06 -0.00233479 Box-Y 2.91791 0.0128965 0.0128789 -7.7826e-06 -0.00233479 Box-Z 0.778108 0.00343907 0.00343437 -2.07536e-06 -0.000622609 Density (SI) 1038.7 13.6165 13.5998 0.00778513 2.33555 Heat Capacity Cv: 12.49 J/mol K (factor = 0.000973754)
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