[AMBER] Recommended LJ parameters for divalent cations used for negatively charged lipid bilayers simulations ?

From: Marek Maly <marek.maly.ujep.cz>
Date: Thu, 20 Apr 2017 18:02:08 +0200

Hello,

are there any recommended LJ parameters for divalent cations (Ca++, Mg++)
for simulations of anionic lipid membranes (using Lipid17 ff and TIP3P
water) in the presence of these cations ? I mean simulations which should
mimic real membranes stabilized also in reality with divalent cations like
the bacterial membranes.
Is it eventually OK to use simply default TIP3P ions parameters (i.e.
Li/Merz highly charged ions (+2 to +4, 12-6 normal usage set)) for such
work ?

   Best wishes,

       Marek 




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Received on Thu Apr 20 2017 - 09:30:02 PDT
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