Hello, I've been trying to run a simulation using anisotropic pressure coupling (I want to allow the box to adjust to the right size for a zero-pressure simulation). I am using the following settings in the .mdp file:
Pcoupl = Berendsen pcoupltype = anisotropic tau_p = 2.0 compressibility = 4.5e-05 4.5e-05 4.5e-05 0 0 0 ref_p = 0 0 0 0 0 0 I can grompp the mdp file without error, but when I try to execute mdrun on the tpr file, I obtain the following message: Fatal error: Domain decomposition has not been implemented for box vectors that have non-zero components in directions that do not use domain decomposition: ncells = 1 8 1, box vector = -nan -nan 0.000000 If I change the pressure coupling to isotropic and delete the spare matrix components from the settings, the simulation runs without error. Am I not properly specifying the parameters? Is there another error that I could be missing? Thank you, Adriaan -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.