Dear Justin, What is the meaning of the "minus number" for the distance in the 3rd column? Does it mean that the moving group is at the minus direction wrt the reference group along Z?
Many thanks. Mingjun ________________________________________ From: gmx-users-boun...@gromacs.org [gmx-users-boun...@gromacs.org] On Behalf Of Justin Lemkul [jalem...@vt.edu] Sent: Friday, September 13, 2013 10:33 AM To: Discussion list for GROMACS users Subject: Re: [gmx-users] umbrella sampling using pull codes On 9/12/13 10:18 PM, mjyang wrote: > Dear Justin, > > Thanks for your reply. I checked the content in pullx.xvg file as follows: > -------------------------------------------------------- > # GRowing Old MAkes el Chrono Sweat > # > @ title "Pull COM" > @ xaxis label "Time (ps)" > @ yaxis label "Position (nm)" > @TYPE xy > @ view 0.15, 0.15, 0.75, 0.85 > @ legend on > @ legend box on > @ legend loctype view > @ legend 0.78, 0.8 > @ legend length 2 > @ s0 legend "0 Z" > @ s1 legend "1 dZ" > 0.0000 6.50285 -0.206062 > 10.0000 7.66133 -2.6497 > 20.0000 7.65877 -2.65375 > 30.0000 7.65128 -2.6575 > 40.0000 7.64102 -2.66939 > -------------------------------------------------------------- > > The numbers in 1st column is time. What is the meaning of the numbers in the > 2nd and 3rd columns? > Z-position of the reference group, distance between the groups along Z. -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
