In the [ defaults ] section change the combination rule.
servaas Hi, > > Is there a possibility when constructing the own .itp file to point > out Lennard-Jones (12, 6) parameters not in the form of C6 and C12 but > as sigma and epsilon. > > Is there any key to switch this option? > > Thanks. > > -- > Vitaly V. Chaban > School of Chemistry > National University of Kharkiv > Svoboda sq.,4, Kharkiv 61077, Ukraine > email: [EMAIL PROTECTED] > skype: vvchaban > > _______________________________________________ gmx-users mailing list gmx-users@gromacs.org 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
