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.
Best,
Lars
[EMAIL PROTECTED] 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.
Cheers
Luther
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