Dear All, Trying to optimize some simulation systems, I noticed that I could actually gain quite some degrees of freedom by changing the xy dimension of my simulation system from square/rectangular to hexagonal. I wonder how one would do that in order to preserve at best the properties of an already equilibrated system with a rectangular xy-plane. Can Gromacs simply "cut" a hexagonal patch out of a periodic simulation box with rectangular geometry? Which tool would one use for this task? Editconf, with options eg -c -box a b c -angles 120 120 90 ?
Thank you very much in advance, Marc Baaden -- Dr. Marc Baaden - Institut de Biologie Physico-Chimique, Paris mailto:baa...@smplinux.de - http://www.baaden.ibpc.fr FAX: +33 15841 5026 - Tel: +33 15841 5176 ou +33 609 843217 -- 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/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/mailing_lists/users.php
