Hello, Thank you for your reading.I am trying free energy calculation about base pair mutation(G * T -> G_enol * T). Actually, I explicitly mention a both state A and B in topology file(Atom type, charge, any parameter related). So, I didn't use couple-moltype option because i already made B state.My initial state is wobble G*T base pair and B state is G_enol * T state. I use couple-lambda0 = vdw-q and couple-lambda1=none. Is it wrong?? Should i use couple-lambda1=vdw-q or there are no effect? Thank you. -- Gromacs Users mailing list
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