GROMACS version:
GROMACS modification: Yes/No
Here post your question
I am trying to run protein ligand MD simulation using charm36 ff and got. What should I select. Please suggest.
Select start terminus type for GLY-44
0: GLY-NH3+
1: GLY-NH2
2: HYD1
3: MET1
4: 5TER
5: 5MET
6: 5PHO
7: 5POM
8: None
8
Start terminus GLY-44: None
Select end terminus type for HIS-315
0: COO-
1: COOH
2: CT2
3: CT1
4: HYD2
5: MET2
6: 3TER
7: None