[gmx-users] polarizable water and non-polarizable alkanes
fhyt at chem.uni-sofia.bg
Wed Jul 9 10:05:11 CEST 2014
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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