[gmx-users] Distance restraints

John Simms JXS818 at bham.ac.uk
Sun Dec 19 13:24:44 CET 2004

Hi All,
I am using distance restraints to force a membrane protein (rhodopsin) into an "active" conformation. I have used 2 sets of distance restraints to a) maintain the secondary structure and  b) for the conformational change but nothing seems to be happeneing (after 5ns). In the .mdp file i have used 
disre = simple

disre weighting = conservative

and have checked the tpr file and the conformational change restraints are present there. Furthermore, i have also run the simulation at 300C to try to overcome energy barriers. Non of this seems to work. I am being a bit naive to how these restraints work?

Any help would be gratefully accepted



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