[gmx-users] qmmm temp definition

Mark Abraham Mark.Abraham at anu.edu.au
Wed May 11 05:09:02 CEST 2011

On 05/11/2011 08:15 AM, Yao Yao wrote:
> Hi gmxers,
> I am working on qmmm treatment of a heat shock protein.
> Heat-sensitive part is treated quantum mechanically, while the other 
> parts classically.
> I am hence wondering if it is available and applicable in gromacs that 
> this qm part can be heated and cooled for temperature variation 
> purpose, maybe like using the same index for qm part and defining it 
> as a different temperature/energy group.

It can probably be done, but it sounds like buying trouble to fix a 
non-problem. Why not change the whole system temperature?

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