Re: [gmx-users] files related to commands in C or FORTRAN
Thank you very much Justin, Stephane. I found them. Where can I find .mdp parameters related files eg. thermostat code or electric field? On Fri, Jun 12, 2015 at 11:27 PM, mah maz wrote: > hi Justin, > in the gromacs website i can see different versions, regressiontests and > xdrs. which one should i download? > my question is about a code written for each command eg. msd calculation. > where can i find it? > thank you! > > On Fri, Jun 12, 2015 at 11:06 PM, mah maz wrote: > >> dear all, >> >> i want to find files that are probably written in C, C++ or fortran >> format for commands in gromacs. i tried root/usr/share/gromacs but there >> are only a few files, not all of them. note that the version i installed is >> a rpm one. where can i find them? >> >> thanks! >> >> > -- 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 gmx-users-requ...@gromacs.org.
Re: [gmx-users] files related to commands in C or FORTRAN
Le 12/06/2015 20:44, Justin Lemkul a écrit : If you're looking for the source code, download it from the GROMACS website. Packaged distributions don't include the source. -Justin It's simpler than downloading the file, use the "-devel" or "-dev" package from the officiale repositories, for instance: - https://apps.fedoraproject.org/packages/gromacs-devel/ in Fedora - http://packages.ubuntu.com/trusty/amd64/gromacs-dev in Ubuntu But for sure using the upstream tarball and reading the README and INSTALL files (and others) is certainly recommended :-) Best, Stéphane -- Team Protein Design In Silico UFIP, UMR 6286 CNRS, UFR Sciences et Techniques, 2, rue de la Houssinière, Bât. 25, Nantes cedex 03, France Tél : +33 251 125 636 - Fax : +33 251 125 632 http://www.ufip.univ-nantes.fr/ - http://www.steletch.org -- 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 gmx-users-requ...@gromacs.org.
Re: [gmx-users] files related to commands in C or FORTRAN
On 6/12/15 2:57 PM, mah maz wrote: hi Justin, in the gromacs website i can see different versions, regressiontests and xdrs. which one should i download? my question is about a code written for each command eg. msd calculation. where can i find it? http://www.gromacs.org/Downloads Pick the GROMACS release that matches whatever version you're using. You want the actual GROMACS source, not the XDR library or testing machinery. The location of the code for analysis tools varies slightly by version, but should be in src/tools in the 4.6.x series, src/gromacs/gmxana in 5.0 and newer. -Justin -- == Justin A. Lemkul, Ph.D. Ruth L. Kirschstein NRSA Postdoctoral Fellow Department of Pharmaceutical Sciences School of Pharmacy Health Sciences Facility II, Room 629 University of Maryland, Baltimore 20 Penn St. Baltimore, MD 21201 jalem...@outerbanks.umaryland.edu | (410) 706-7441 http://mackerell.umaryland.edu/~jalemkul == -- 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 gmx-users-requ...@gromacs.org.
Re: [gmx-users] files related to commands in C or FORTRAN
hi Justin, in the gromacs website i can see different versions, regressiontests and xdrs. which one should i download? my question is about a code written for each command eg. msd calculation. where can i find it? thank you! On Fri, Jun 12, 2015 at 11:06 PM, mah maz wrote: > dear all, > > i want to find files that are probably written in C, C++ or fortran format > for commands in gromacs. i tried root/usr/share/gromacs but there are only > a few files, not all of them. note that the version i installed is a rpm > one. where can i find them? > > thanks! > > -- 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 gmx-users-requ...@gromacs.org.
Re: [gmx-users] files related to commands in C or FORTRAN
On 6/12/15 2:36 PM, mah maz wrote: dear all, i want to find files that are probably written in C, C++ or fortran format for commands in gromacs. i tried root/usr/share/gromacs but there are only a few files, not all of them. note that the version i installed is a rpm one. where can i find them? If you're looking for the source code, download it from the GROMACS website. Packaged distributions don't include the source. -Justin -- == Justin A. Lemkul, Ph.D. Ruth L. Kirschstein NRSA Postdoctoral Fellow Department of Pharmaceutical Sciences School of Pharmacy Health Sciences Facility II, Room 629 University of Maryland, Baltimore 20 Penn St. Baltimore, MD 21201 jalem...@outerbanks.umaryland.edu | (410) 706-7441 http://mackerell.umaryland.edu/~jalemkul == -- 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 gmx-users-requ...@gromacs.org.
