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? thanks!! regards, Bo Du Department of Polymer Science and Engineering, School of Chemical Engineering and technology, Tianjin University, Weijin Road 92, Nankai District 300072, Tianjin City P. R. China Tel/Fax: +86-22-27404303 E-mail: 2008d...@gmail.com -- 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/Support/Mailing_Lists/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/Support/Mailing_Lists
