Thanks. Will the constrain help?
On Mon, Oct 10, 2011 at 10:06 AM, Justin A. Lemkul <jalem...@vt.edu> wrote: > > > Liu, Liang wrote: > >> Hi, all, >> >> I am trying to use Gromacs to obtain structural ensembles around native >> structures (PDB structures). >> However the simulated structures are always very close to the initial one, >> with RMSD < 0.2. >> I am wondering how to obtain large-RMSD structures? Thanks. >> >> > Large RMSD values would indicate non-native structures, which doesn't sound > like what you're looking for. If your goal is simply enhanced sampling, try > REMD. > > -Justin > > -- > ==============================**========== > > Justin A. Lemkul > Ph.D. Candidate > ICTAS Doctoral Scholar > MILES-IGERT Trainee > Department of Biochemistry > Virginia Tech > Blacksburg, VA > jalemkul[at]vt.edu | (540) 231-9080 > http://www.bevanlab.biochem.**vt.edu/Pages/Personal/justin<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin> > > ==============================**========== > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/**mailman/listinfo/gmx-users<http://lists.gromacs.org/mailman/listinfo/gmx-users> > Please search the archive at http://www.gromacs.org/** > Support/Mailing_Lists/Search<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<http://www.gromacs.org/Support/Mailing_Lists> > -- Best, Liang Liu
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