Dear all, I am very beginner in PMF calculations and I want to set up a nanostructure-drug system for umbrella sampling. To define the unit cell I used the -princ option in editconf command line,and then I changed the y and z columns in an editor to fix the reaction coordinate in z direction. However, I get the Distance of pull group 1 (14.294991 nm) is larger than 0.49 times the box size (14.586693) error. I increased the box vector along the reaction coordinate but I got the same error. Do I need to increase the x and y values, too?
Any help will be greatly appreciated. Regards, Farideh -- 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.
