Re: [gmx-users] Groups in mdp file

On 1/04/2011 2:06 PM, Sai Pooja wrote: On Thu, Mar 31, 2011 at 10:41 PM, Mark Abraham mailto: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 t

Re: [gmx-users] Groups in mdp file

On Thu, Mar 31, 2011 at 10:41 PM, Mark Abraham 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 create

Re: [gmx-users] Groups in mdp file

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 energ

[gmx-users] Groups in mdp file

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? I want to know if I can define a subset of atoms in the index file and track its energy. Pooja -- Quaerendo Invenietis-Seek and you shall discover. -- g