> Dear All > > I set up my molecule in the centre of the box using editconf command and > -c option. Then i solvate the box and run the md step. But after the > Simulation the molecule doesnot remain anywhere near the centre.
Why should it? You can use options to trjconv to re-center the solute in the (I assume) periodic box for convenience... but it's irrelevant for the mathematics, since there's no unique centre of a periodic system. Mark _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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
