Dear Chris - > 1. put a single solute in a large vacuum box and use the sd > integrator. Can you reproduce the problem?
No problem in vacuo found. > 2. Remove the dihedral parameters entirely. Can you reproduce the problem? The problem appeared between carbon and hydrogen 1-4 atoms... Would you advise to remove them from [pairs] section? Vitaly -- gmx-users mailing list gmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
