Dear Gromacs-users, I have been performing simulations with cubic and octahedron-shaped boxes using Parrinello-Rahman pressure coupling. After some time I get the error message "Could not correct too skewed box" and the simulations crash. I set the parameters for the coupling as listed below:
pcoupltype = isotropic tau_p = 5.0 compressibility = 5e-5 ref_p = 1.0 I have never encountered the same problems when using Berendsen pressure coupling so I suppose I must have made a bad choice for some parameter for the Parrinello-Rahman barostat. I tried to equilibrate my system using a Berendsen barostat before switching to Parrinello-Rahman for 1ns (and tau_p=1.0) but this didn´t help. Do you have any clue about where the problem originates from? Best Luther _______________________________________________ gmx-users mailing list [email protected] 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
