[gmx-users] Should I keep the total charge unchanged?
Mikko.Hellgren at mbb.ki.se
Wed Jan 4 11:18:06 CET 2006
Hi Gromacs Users!
I am doing simulations on a small peptide and looking at the binding
of zinc to cys. When I change the protonation of the cys (0 to -1),
should I counterbalance this charge with one less Cl- atom to get a
neutral system, and if so why? If I compare energies between different
protonation states, how should I handle this change in the system
(with a different amount of Cl-)?
Many thanks in advance
Mikko Hellgren, Graduate Student at Karolinska Institutet in Sweden
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