[gmx-users] isotropic force constant?
mark.abraham at anu.edu.au
Fri Mar 16 02:25:39 CET 2007
> 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
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