[gmx-users] Wrong pressure with "mdrun -rerun" option

LuLanyuan lulanyuan at msn.com
Thu Jul 23 19:18:47 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.
Can anyone give me any clue?
Lanyuan Lu

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