LuLanyuan wrote: > 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 pressures? Mark _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
