Hi all, I added constraints on some bonds in my system by adding
[ constraints ] ;ai aj type distance 40 41 1 0.1230 47 48 1 0.1230 54 55 1 0.1230 61 62 1 0.1230 to me top file (CO double bonds) and in the mdp file constraints = none . I thought this should more or less fix my bond lengths. Nether the less the bond lengths vary by 10%. Did I make something or is it quite normal? What would be the way to fix the bond length so that they vary only by ca. 1%. Thanks -- 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
