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

Gerrit Groenhof ggroenh at gwdg.de
Wed May 11 08:16:48 CEST 2011

  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 


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

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