[gmx-users] Wrong pressure with "mdrun -rerun" option
Mark.Abraham at anu.edu.au
Fri Jul 24 03:55:04 CEST 2009
> Hello all,
>>From the notes for gmx 4.0.5, the pressure and virial from "-rerun" should be correct. However, I did a test for a box of tip3p water and found the pressure results from rerun were different compared to the original results. For the first MD simulation , I simulated it for 200 ps and use the neighbor list update frequency 1. I used "g_energy" to extract pressure results and the results were 545.384 and 1153.55 bars for the MD and rerun, respectively. The gromacs version is 4.0.5.
Did you save velocities suitably? Did your primary mdrun include an
equilibration period that the rerun did not? Are you quoting average
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