Hi All, I have a protein dimer and I want to calculate a T to A mutation free energy change using TI method. Since it is a dimer, it is very convenient (and advantageous) to mutate the T in both monomer simultaneously. Gromacs will write out dH/dl sum for the two mutations together, I think. My question is how can I change Gromacs so than dH/dl for T->A mutation in each monomer is written out separately?
Best, Lishan
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