[gmx-users] couple-moltype in FREE ENERGY calculation

[Justin Lemkul]

On 2/20/20 11:36 AM, hind ahmed wrote:
> Dear All,
> I want to calculate the free energy of two different types of molecules in the same system. Is there a way to do this in gromacs?
> couple-moltype           = CHOL  DPPC
> Did not find any molecules of type 'CHOL DPPC' for coupling,

You can only decouple one [moleculetype] at a time. If you have a 
DPPC:CHOL bilayer, you shouldn't be attempting this because all you're 
going to do is cause the entire bilayer to disapper. Even if it's part 
of a larger mixture, you'll probably have a very hard time getting the 
simulations to converge.

-Justin

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Justin A. Lemkul, Ph.D.
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