[gmx-users] MD simulations of covalent bound protein-ligand complex by gromacs

Dear All: I am simulating a complex of protein and ligand, however, the ligand is covalent bound to the protein. I have calculated the charges of the ligand and the non-standard residue by QM method and trying to use the bond parameters in the GROMOS force field. However, I don't know how to

Re: [gmx-users] MD simulations of covalent bound protein-ligand complex by gromacs

On 4/26/12 10:23 AM, mirc...@sjtu.edu.cn wrote: Dear All: I am simulating a complex of protein and ligand, however, the ligand is covalent bound to the protein. I have calculated the charges of the ligand and the non-standard residue by QM method and trying to use the bond parameters in the