If the gmx_MMPBSA could execute other amino acids scanning except for ala and gly

[li tao]

Dear Marioe, 

     I want to know if  gmx_MMPBSA could execute  other amino acids scanning except for ala and gly ? I want to calculate the energy variation for the protein-ligand complex  before the saturation mutation on a amino acid.  Could you give me some advice? Thanks a lot.

[marioe911116]

gmx_MMPBSA incorporates only alanine/glycine scanning workflows... if you want to calculate the difference between wild-type and a mutant other than an alanine/glycine one, you will have to run the simulation for the mutant and then perform two different calculations (one for the wild-type and one for the mutant)

cheers!