[gmx-users] qmmm temp definition
yao0o at ymail.com
Wed May 11 00:15:06 CEST 2011
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.
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