杜波 wrote:
when i simulate in the NPT , and the parameter are set as follow,
Pcoupl = Parrinello-Rahman
pcoupltype = isotropic
; Time constant (ps), compressibility (1/bar) and reference P (bar)
tau_p = 5
compressibility = 6.5e-5
ref_p = 1.0
and the result:
Energy Average Err.Est. RMSD Tot-Drift
-------------------------------------------------------------------------------
Total Energy 30582.9 8.1 301.475 34.36 (kJ/mol)
Temperature 500 2.9e-05 10.6006 -3.11052e-05 (K)
Pressure 1.68994 0.044 1199.11 -0.0909901 (bar)
we can see the RMSD of Pressure is so big !!!
why the pressure fluctuated wildly during the simulation?
Sounds normal.
http://www.gromacs.org/Documentation/Terminology/Pressure
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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