[gmx-users] qmmm temp definition
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?
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users