Thank You Justin But you mean to say that even XYZ coordinates like below format (18-crown-6) can be directly used in Gromacs.
O 0.000000 0.000000 0.000000 C 0.000000 0.000000 1.400000 C 1.367075 0.000000 1.883328 H -0.513360 0.889165 1.763000 H -0.513360 -0.889165 1.763000 H 1.367079 0.000000 2.972328 O 2.027040 -1.143095 1.416659 H 1.880433 0.889165 1.520326 C 3.346974 -1.143095 1.883320 C 4.030509 -2.327015 1.399984 H 3.860332 -0.253930 1.520318 H 3.346978 -1.143095 2.972320 H 5.057229 -2.327015 1.762981 H 3.517151 -3.216180 1.762986 O 4.030503 -2.327015 -0.000016 C 4.690468 -3.470110 -0.466685 C 4.690462 -3.470110 -1.916685 H 5.717188 -3.470110 -0.103689 H 4.177110 -4.359275 -0.103683 H 5.203820 -4.359275 -2.279687 O 3.370528 -3.470110 -2.383346 H 5.203820 -2.580946 -2.279687 C 3.370522 -3.470110 -3.783346 C 2.003447 -3.470110 -4.266674 H 3.883880 -2.580946 -4.146348 H 3.883880 -4.359275 -4.146348 H 2.003443 -3.470110 -5.355674 H 1.490089 -4.359275 -3.903672 O 1.343483 -2.327015 -3.800005 C 0.023548 -2.327015 -4.266667 C -0.659986 -1.143095 -3.783331 H 0.023544 -2.327015 -5.355667 H -0.489810 -3.216180 -3.903665 H -1.686707 -1.143095 -4.146327 O -0.659981 -1.143095 -2.383331 H -0.146628 -0.253930 -4.146333 C -1.319945 0.000000 -1.916662 C -1.319940 0.000000 -0.466662 H -0.806587 0.889165 -2.279664 H -2.346666 0.000000 -2.279658 H -1.833298 0.889165 -0.103660 H -1.833298 -0.889165 -0.103660 On Sat, Aug 17, 2013 at 3:53 PM, Justin Lemkul <jalem...@vt.edu> wrote: > > > On 8/16/13 10:50 PM, Musharaf Ali wrote: > >> Hi >> could somebody help how to generate grow file from xyz coordinates >> specially for crown ether type molecules. >> > > The specifications of the .gro format are described here: > > http://manual.gromacs.org/**online/gro.html<http://manual.gromacs.org/online/gro.html> > > Note that there is no requirement to use .gro files in Gromacs. Most > formats will be recognized. > > > Here the xyz coordinates are attached for 18-crown-6. Thank in advance. >> > > FYI the mailing list does not accept attachments. > > -Justin > > -- > ==============================**==================== > > Justin A. Lemkul, Ph.D. > Postdoctoral Fellow > > Department of Pharmaceutical Sciences > School of Pharmacy > Health Sciences Facility II, Room 601 > University of Maryland, Baltimore > 20 Penn St. > Baltimore, MD 21201 > > jalemkul@outerbanks.umaryland.**edu <jalem...@outerbanks.umaryland.edu> | > (410) 706-7441 > > ==============================**==================== > -- > 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> > -- 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
