[gmx-users] couple-moltype

Jo jojo412202 at gmail.com
Fri Dec 8 21:59:38 CET 2017


I would like to use the 'free-energy' function in gromacs to perform the
gradual insertion method to calculate chemical potential.  In doing so, I
would like to use 'couple-moltype' to specify the molecule type of the
molecule that I inserting.  However, I am inserting 2 molecule types (Na
and Cl, defined as 2 molecule types).  Is there a way that I can tell
gromacs to include both molecules insertions in the free energy
calculation?  In the documentation, I could only find how to specify 1
molecule for the calculation.

Thank you,


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