[gmx-users] Problems with divalent cations

Thomas Schlesier schlesi at uni-mainz.de
Thu Feb 28 20:28:43 CET 2013

Dear all,
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 
divalent cations)?

Thanks in advance.

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