Hi every body,

I am searching a way to do relative FEP calculations for a series of cyclic peptides.

is there a way to prepare files and run calculations.

I tried to use Charmm-gui in another project but I had a problem in running our calculations. In another side, I am not sure that it will be a good idea to use charmm-gui for preparing my files.

I appreciate it if you could suggest better option.

Thank you in advance.