Hi, I was performing NPT simulation of a water - solid interface and used Berendsen Semi-Isotropic coupling. The solid is a SAM - 11 atoms long and packed together closely to form a surface in the x-y plane.
Pcoupl = Berendsen Pcoupltype = semiisotropic ; pressure geometry tau_p = 0.5 ; p-coupling time compressibility = 1e-15 4.5e-5 ref_p = 1.0 1.0 ; reference pressure The simulation runs and the box doesn't distort nor does the X-Y area change. However, when I calculate the pressure using g_presure, this is what I get Energy Average RMSD Fluct. Drift Tot-Drift ------------------------------------------------------------------------------- Pressure-(bar) 10002.5 270.246 266.208 -0.0806168 -161.234 Pres-XX-(bar) 15670.1 538.695 534.178 -0.120572 -241.143 Pres-YY-(bar) 14335.4 451.628 447.136 -0.110053 -220.106 Pres-ZZ-(bar) 1.03256 238.912 238.824 -0.0112258 -22.4517 Why is the pressure so different from the reference pressure in the lateral directions. Is this the pressure in the solid or in water? _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.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 [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
