[gmx-users] TI and heavy H

reich at mpikg.mpg.de reich at mpikg.mpg.de
Mon May 15 15:46:54 CEST 2006

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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