[gmx-users] TI and heavy H

[reich at mpikg.mpg.de]

Dear Gromacs users,

I want to perform a thermodynamic integration using heavy H´s in my
system. I am somewhat confused  about how to deal with dummy atoms that
originate from heavy H´s. Do I still have to substract the appropriate
mass from the atom the dummy atom is attached to? I suppose I would change
the momentum part of phase space otherwise.

Cheers

Luther