Yes I do have specified while generating input in charmm-gui.

Most imperative question is that ; why only one D amino acid residue switch while all other 5 D amino acid residue acquire their position in allowed region .

I have attached the drive link please have a look in LD14_2_updated folder in it where there is sub folder named TOPPAR consisting of forcefield.itp and PROA.itp which has all the paramater and CMAP.

Can you please have a look?

I am a tyro in this field that's why facing problem.


Thank you in advance