[gmx-users] Softcore potentail parameters help

[Chris Shaw]

Hi Everyone, 
Can anyone give me some pointers regarding the paramaters used in softcore potentials. I have a ligand protein complex which i have generated with Autodock, and would like to refine it as the ligand is close to the proposed docking site not a little out. I have tried using MD to refine the initial dock (5ns), but the ligand stayed where is was. As i understand it softcore potential may allow a reduced potentail so that the ligand can overcome steric barriers etc? I really need some help on this
Cheers
Chris

		
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