David, I get a different simulation result if I use isotropic or anisotropic cells. I am not sure yet which is (more) correct, but I would like to be able to run both types to see. I understand that a constrained anisotropic cell is not completely anisotropic, but a fully anistropic one clearly doesn't work.
David >> Dear All, >> >> We are running some simulations using an anisotropic periodic cell. We are >> getting 'cell runaway' with the cell becoming very long and thin. This >> appears to being driven by the electrostatics of the system. The simulation >> then dies because the smallest cell dimension is less than 2*cutoff. >> >> Is there a way that we can apply some constraints to the periodic cell? > Why not use isotropic pressure coupling? > >> >> Regards >> >> David ________________________________________________________________________ David Chalmers Lab: 9903 9110 Faculty of Pharmacy, Monash University 381 Royal Pde, Parkville, Vic 3053. Australia [email protected] ________________________________________________________________________ -- gmx-users mailing list [email protected] http://lists.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
