On Thu, Mar 31, 2011 at 10:41 PM, Mark Abraham <mark.abra...@anu.edu.au>wrote:
> On 1/04/2011 1:30 PM, Sai Pooja wrote: > >> Hi, >> This is regarding the energygroups that one can use in the mdp file for >> tracking energy. Are these the groups defined in the index file? >> > > Yes, the groups are defined there (or created by default if an index file > is not supplied) and specified as energy groups in the .mdp file. > > > I want to know if I can define a subset of atoms in the index file and >> track its energy. >> > > Yes. Whether it means anything is another matter. > Well the idea is to modify the hamiltonian for only a subset of atoms and apply hamiltonian replica exchange. I was hoping defining energy group could be a good way to apply this(obv it would requires other changes too). > > 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 > -- Quaerendo Invenietis-Seek and you shall discover.
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