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.
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 u
On 23/06/2011 9:48 AM, yaoli...@msu.edu wrote:
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/d
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