[gmx-users] Re:isotropic force constant

Mark Abraham mark.abraham at anu.edu.au
Sun Mar 18 09:22:10 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.

Have a look at the posre.itp file, and the contents of Table 5.4 in
Chapter 5, and preferably the whole of that chapter.

> Though I use ref_t=300 for my simulation.

This doesn't matter.


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