[gmx-users] FEP for amino acid mutations.

[Matteo De Chiara]

Dear GROMACS users,
I would like to perform a FEP calculation mutating a residue outside
the active site of a protein.
I was wondering if I have to create a .itp file for the mutation or it
is possible to modify the .rtp file ( adding the state B parameter to
the amino acid I would like to change). Of course, in this case, I
will create a new amino acid type identical to the one I would like to
mutate in order to act only on the amino acid in a specific position.

Thanks for your help!

matteo



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Ph.D. Student
Matteo De Chiara
Dept. of Molecular Biology, University of Siena

Via Fiorentina 1,
53100 Siena Italy