subject:"\[gmx\-users\] qmmm temp definition"

Re: [gmx-users] qmmm temp definition

2011-05-10 Thread Mark Abraham

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

[gmx-users] qmmm temp definition

2011-05-10 Thread Yao Yao

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