[gmx-users] Re: TI and heavy H

reich at mpikg.mpg.de reich at mpikg.mpg.de
Wed May 17 09:58:40 CEST 2006

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.



> 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

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