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?
Mark
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
