On 7/13/17 11:51 AM, Ahmet Yildirim wrote:
OK, thanks. Which of the following option do you suggest me under
intermolecular interactions?
1) function type 6, 1 and 1 for [ bonds ], [ angles ] and [ dihedrals ]
respectively
2) function type 6, 1 and 1 for [ bonds ], [ angle_restraints ] and[
dih
OK, thanks. Which of the following option do you suggest me under
intermolecular interactions?
1) function type 6, 1 and 1 for [ bonds ], [ angles ] and [ dihedrals ]
respectively
2) function type 6, 1 and 1 for [ bonds ], [ angle_restraints ] and[
dihedral_restraints ] respectively
3) function typ
On 7/13/17 9:59 AM, Ahmet Yildirim wrote:
Dear users,
I come across with an issue when I try to do free energy calculations. The
issue is about the roto-translational motions of the ligand in the
decoupled state. I mean the ligand doesn't stay stable in the binding
pocket as in the coupled sta
Dear users,
I come across with an issue when I try to do free energy calculations. The
issue is about the roto-translational motions of the ligand in the
decoupled state. I mean the ligand doesn't stay stable in the binding
pocket as in the coupled state.
It seems that the restraints that are appl
