[gmx-users] RE:Distance restraints

John Simms JXS818 at bham.ac.uk
Sun Dec 19 14:31:37 CET 2004

Hi David,
Thanks for the quick reply, Do you ever go home :-).
Its a protein conformational change i have gotten the info from spin-spin couplings, zinc fingers and disulphide bridges. I have just used the default fc of 1000 in the mdp file but the multiplication factor in the 
DISRES file is 2 for the restraints which maintain the secondary structure and 25 for the conformation change restraints. I am going this in a simulated lipid bilayer would i be better advised to do it in a vacuum?

More information about the gromacs.org_gmx-users mailing list