[gmx-users] Re:isotropic force constant
zqiang320 at webmail.hzau.edu.cn
Sun Mar 18 02:17:10 CET 2007
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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