On 26/09/2011 6:41 AM, xiaojing gong wrote:
Dear all，
A question about, in MD, in which situation you can obtain a structure
with lowest energy.
Any dynamical simulation has a lowest-energy structure... whether this
means anything is another question.
Can MD simulate the kinetics process, and obtain a stuctrue with the
lowest activation barriers?
Mapping free-energy surfaces where bonds are not made or broken can be
done with conventional MD.
Typically, are the structures we find with MD determined mainly by
thermodynamics or by kinetics ?
MD samples the free-energy surface. Its shape and the temperature
determine what structures might be found, and in what proportions.
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
