The link atom can be placed anywhere at step 0. These atom are treated
like virtual sites and will thus be placed at the defined position along
the QM/MM bond that needs capping.
Concerning the temperature, one can treat the QM atoms as a separate
group indeed. But as Mark said, why not expose the whole system to the
temp-shock?
Gerrit
4. qmmm temp definition (Yao Yao)
5. qmmm linking atom (Yao Yao)
6. Re: qmmm temp definition (Mark Abraham)
--
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
