On 16/03/11, Kavyashree M <[email protected]> wrote: > Dear users, > > Upon was trying to simulate an npt ensemble (protein in water), > pressure was coupled using parinello rahman system with tau_p = 2, > tau_t = 1; compressibility 4.5e-5, type = isotropic. > > (cut off scheme (vdw_type = switch; rvdw = 1.0; rvdw_switch = 0.9; > > rcoulomb = 1.2; rlist = 1.2). > > No matter what value of tau_p is used (0.5, 1, 2, 2.5, 3, 3.5), the pressure > fluctuations are very drastic. I have gone through the mailing list regarding > this issue but could not come to any conclusion. > > > Any suggestions are helpfull. > > This is one of the statistics for pressure fluctuations. > > Statistics over 500001 steps [ 0.0000 through 1000.0000 ps ], 1 data sets > All statistics are over 100001 points > > > Energy Average Err.Est. RMSD Tot-Drift > ------------------------------------------------------------------------------- > Pressure 5.77629 0.99 398.013 -5.34218 (bar) >
Looks very normal. See http://www.gromacs.org/Documentation/FAQs number 3 Mark
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