Hi Mark, to create heavy hydrogens 3amu are transferred from the respective N to the respective H. I do not need to conserve mass in TI -and there wouldn't actually be a conservation in mass no matter whether I transfer mass to a dummy atom or not. I am just worried about choosing the correct mass so that I can sample the correct momentum space.
Best Luther > > I would determine the underlying model of mass transfer used in the > nitrogen case, like 2amu transferred from N to each H, and apply the > same model to the oxygen case. I don't know whether there is a need to > conserve mass over TI - consult the detail in the appropriate papers > unless someone comes up with a comment. > > Mark _______________________________________________ gmx-users mailing list [email protected] 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
