Thank you. Would both be equal in terms of gaining computational time? Steven
On Thu, Oct 10, 2013 at 2:46 PM, Justin Lemkul <jalem...@vt.edu> wrote: > > > On 10/10/13 9:39 AM, Steven Neumann wrote: > >> And also ... my tube has 1200 atoms and I wish to apply [ exclusions ] - >> is >> there any gmx tool to exclude interactions within the given molecule so 1 >> with all 1200, 2 with all 1200...etc... 1200 with all 1200? >> >> > No, but it's a simple script to write since you just iterate through a > counter. Alternatively, just use a [nonbond_params] directive to set the > interactions of the atoms to zero (unless they have charges, in which case > you do need [exclusions]). > > > -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