Dear Lishan:
First, it would be great to see some evidence that you have tried to
do this yourself before posting. Your "I think" makes it a possible
waste of time for us to suggest a resolution to a problem that may or
may not exist.
Second, if indeed it is a problem, perhaps you could use two identical
topologies with different molecule names and treat them separately.
Chris
-- original message --
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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