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