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?
Thanks.
Lanyuan Lu
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