[gmx-users] T->A mutation for a dimer protein

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.

[gmx-users] T->A mutation for a dimer protein

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

Re: [gmx-users] T->A mutation for a dimer protein

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