Re:Re: [gmx-users] ligand-protein simulation

Hi Justin, Thank you very much for your response. I used GAFF force field parameters for the ligand. I have done another short MD simulation, and this time everything seems fine, so i have no idea where the problem is from. Best wishes Fugui At 2013-11-01 20:41:46,"Justin Lemkul" wrote:

Re: [gmx-users] ligand-protein simulation

On 11/1/13 5:37 AM, xiao wrote: Dear all gromacs users, I have run a protein-ligand simulations. However, the position of the ligand is not reasonable after 10ns simulation. There is no problem with the force field paramers of the ligand. I am trying to constrict the ligand move for 500ps simu

[gmx-users] ligand-protein simulation

Dear all gromacs users, I have run a protein-ligand simulations. However, the position of the ligand is not reasonable after 10ns simulation. There is no problem with the force field paramers of the ligand. I am trying to constrict the ligand move for 500ps simulation. But i do not know whethe