[gmx-users] TI and heavy H
Lars.Schaefer at mpi-bpc.mpg.de
Tue May 16 09:53:27 CEST 2006
why do you want to switch the charges of your heavy H's off? You could
just switch the charges and LJ interactions off, and leave the masses
as they are.
reich at mpikg.mpg.de wrote:
>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.
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