Hi Justin, Thanks a lot. I found them. Other than changing the source code, is it possible to write a script-like code to run with mdrun in order to apply this wall potential please?
Thanks, --H L ________________________________________ From: gmx-users-boun...@gromacs.org [gmx-users-boun...@gromacs.org] On Behalf Of Justin Lemkul [jalem...@vt.edu] Sent: Monday, August 12, 2013 12:55 PM To: Discussion list for GROMACS users Subject: Re: [gmx-users] Implement a modified pull module to mdrun On 8/12/13 1:29 PM, Li, Hualin wrote: > Hi Justin, > > Thank you for your reply. I also suspect that they may use like " change > pull source code -->recomplie GROMACS -->run modified mdrun ". Do you know > where the source code of the pull code is located please? > It's in src/mdlib - pull.c and pullutil.c should have everything, if memory serves. -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 jalem...@outerbanks.umaryland.edu | (410) 706-7441 ================================================== -- 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 -- 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
