[gmx-users] Re:qmmm temp definition + linking atom

[Gerrit Groenhof]

  The link atom can be placed anywhere at step 0. These atom are treated 
like virtual sites and will thus be placed at the defined position along 
the QM/MM bond that  needs capping.

Concerning the temperature, one can treat the QM atoms as a separate 
group indeed. But as Mark said, why not expose the whole system to the 
temp-shock?

Gerrit



>     4. qmmm temp definition (Yao Yao)
>     5. qmmm linking atom (Yao Yao)
>     6. Re: qmmm temp definition (Mark Abraham)