Hi, I just have a quick question on contraints and restraints. My understanding is that "constraints" fix the position of an atom in space and "restraints" restrain the deviation of the atom's position from its equilibrium point. Is that correct? If so, then I am a little confused by the purpose of "constraints = all-bonds" or "constraints = none" in an mdp file, since by selection of a force field, which has bond/angle/dihedral stretching/bending/torsion constants, we are specifying the constraints applied to the simulation. So then what is the purpose of "constraints = all-bonds" and "constraints = none"?
Thanks. Darrell -- 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
