GROMACS version: 2018
GROMACS modification: No
How do i decouple multiple species lets say positive ions and negative ions during free energy calculations ?
For decoupling single species A, you can specify in : “couple-moltype = A”
But what should the parameters be if i want to decouple species A and B ?
I tried “couple-moltype = A B” , but that gave me an error.
I tried “couple-moltype = A " and “couple-moltype = B”, that also gave me an error.
The user manual instruction is not that clear on decoupling multiple species.
" If you want to decouple one of several copies of a molecule, you need to copy and rename the molecule definition in the topology” - Gromacs Manual