Dear Bioexcel Community
I need your suggestions regarding the following problem:-
I am trying to calculate the free energy of mutating from Arginine to Histidine residue in a protein. I have prepared the system using pmx tools
I have neutralized the system however during the grompp I get the following error:-
“State B has non-zero total charge: -1.000000”
Could you please suggest to me how should I set state B to zero charge without affecting the charge of state A?
Thanks in advance.