[gmx-users] Problems with divalent cations
schlesi at uni-mainz.de
Thu Feb 28 20:28:43 CET 2013
first i apologise for the not completely to GROMACS related question.
I have heard that the description of divalent cations in classical MD
simulations is sometimes flawed. Cations leaving the binding side of
The GROMACS online documentation (under 'exotic species') mentions
quantum effects, but gives no reference :(
Does anybody know a publication, which discusses the topic (problems of
Thanks in advance.
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