[gmx-users] TI and heavy H

Lars Schaefer Lars.Schaefer at mpi-bpc.mpg.de
Tue May 16 09:53:27 CEST 2006

Hi Luther,
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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