Hi, > On 03 Sep 2015, at 13:07, Sabyasachi Sahoo <[email protected]> wrote: > > Thank you for the papers, but can I get access to zipped files containing > input files( like .mdp and .topol or even .tpr file) that can be directly > simulated. You will find them in the ’supplements’ box on the right hand side of http://www.mpibpc.mpg.de/grubmueller/kutzner/publications
Best, Carsten > > > On Wed, Aug 26, 2015 at 1:16 PM, Kutzner, Carsten <[email protected]> wrote: > >> Hi, >> >>> On 25 Aug 2015, at 20:23, Sabyasachi Sahoo <[email protected]> >> wrote: >>> >>> Hello all, >>> I have good enough experience in high performance and parallel computing >>> and would like to find out bottlenecks in various phases of GROMACS. Can >>> anyone please give me links to ready-to run input files of standard >>> molecular systems to be simulated for GROMACS (to be run on >> supercomputers >>> with hundreds to thousands of cores) so that I can skip the detailed >>> learning of writing individual parameters and focus on results obtained >>> from profilers( both internal and external profilers for GROMACS. >>> >>> Related study material or latest papers showing such analysis will also >>> prove to be immensely helpful. >> I can advertise these recent GROMACS papers: >> >> http://dx.doi.org/10.1002/jcc.24030 >> http://dx.doi.org/10.1007/978-3-319-15976-8_1 >> >> http://pubman.mpdl.mpg.de/pubman/item/escidoc:2037317/component/escidoc:2037318/2037317.pdf?mode=download >> >> Carsten >> >>> >>> Thanks in advance! >>> >>> -- >>> Yours sincerely, >>> Saby >>> -- >>> Gromacs Users mailing list >>> >>> * Please search the archive at >> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before >> posting! >>> >>> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >>> >>> * For (un)subscribe requests visit >>> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or >> send a mail to [email protected]. >> >> -- >> Gromacs Users mailing list >> >> * Please search the archive at >> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before >> posting! >> >> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >> >> * For (un)subscribe requests visit >> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or >> send a mail to [email protected]. >> > > > > -- > Yours sincerely, > Sabyasachi Sahoo > M. Tech - Computational Science > Supercomputer Education & Research Center > Indian Institute of Science - Bangalore > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a > mail to [email protected]. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to [email protected].
