Thank you for your advice,I have find define=-DPOSRE in my pr.mdp file, but I don't know which parameter indicate isotropic force constant of 100kjmol-1A-1. Though I use ref_t=300 for my simulation. > > > Dear users: > > > I have a position restrain .mdp file need to set,I use 300K > > > in which an isotropic force constant of 100kjmol-1A-1 is applied to > > > all nonhydroggen protein atoms. > > > > > > In my pr.mdp file which parameter I should add? > > > Thank you very much! > > > > > If you use pdb2gmx, it will generate a posre.itp file which you can modify > > to do whatever you want (although I think the above might be the default). > > See the manual for details on how. Then to make it work, the .mdp file > > needs to have 'defines = -DPOSRE' or something similar - check manual > > section 7.3. > > > > Mark > > >
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