[gmx-users] polarizable water and non-polarizable alkanes

Yana Tsoneva fhyt at chem.uni-sofia.bg
Wed Jul 9 10:05:11 CEST 2014

Dear colleagues,

I am running simulations using Gromacs - 4.6.5 and my systems consist of 
water/different oils. Until now I have used TIP4P water model and amber99 
for the alkanes.

I need to run the same simulations, but with a polarizable water model. I 
succeeded in simulating pure polarizable water (sw-rigid of van Gusteren), 
but now I have problems adding the alkanes. I know that I should not mix 
different force fields, but is there any chance for me to simulate 
polarizable water and non-polarizable alkanes? If there is one, can you tell 
me how to do it? I read that there is a modification of the CHARMM force 
field to simulate alkanes with Drude oscillators. Is this the way to achieve 
compatibility of the force fields?

Thanks in advance,

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