----- Original Message ----- From: Sebastian Waltz <[email protected]> Date: Tuesday, June 15, 2010 22:09 Subject: [gmx-users] constraints bond length vari by 10% To: [email protected]
> 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%. You're using the right approach, but you've probably not put your [constraints] directive in the right [moleculetype], or used the wrong .top/.itp/.tpr file at some point. Mark
-- 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
