On 8/29/16 5:02 AM, YanhuaOuyang wrote:
Hi, I am running a REMD of a disordered protein, I visualized the trajectory in VMD and I found that the protein is very close to the box edge. Then I use "gmx mindist " to check if a protein has seen its periodic image during simulation. When I used the command "gmx mindist -f remd_01.pdb -s remd.tpr -od mindist.xvg -pi" I choose the 1 group---protein. I choose some data from mindist.xvg, they are as follow: 0 2.800 5.225 7.200 7.200 7.200 2 2.793 5.136 7.200 7.200 7.200 4 2.804 5.002 7.200 7.200 7.200 6 2.777 5.176 7.200 7.200 7.200 8 2.820 5.187 7.200 7.200 7.200 10 2.871 5.043 7.200 7.200 7.200 12 2.788 5.089 7.200 7.200 7.200 14 2.882 4.892 7.200 7.200 7.200 ................ 5154 4.153 3.415 7.200 7.200 7.200 5156 4.222 3.483 7.200 7.200 7.200 5158 4.154 3.608 7.200 7.200 7.200 5172 3.607 4.124 7.200 7.200 7.200 5174 3.556 4.140 7.200 7.200 7.200 5176 3.303 4.430 7.200 7.200 7.200 5178 3.291 4.297 7.200 7.200 7.200 ................... 5880 1.659 5.595 7.200 7.200 7.200 5882 1.787 5.564 7.200 7.200 7.200 5884 1.718 5.575 7.200 7.200 7.200 5886 1.669 5.654 7.200 7.200 7.200 5888 1.636 5.752 7.200 7.200 7.200 5890 1.590 5.761 7.200 7.200 7.200 5892 1.620 5.786 7.200 7.200 7.200 5894 1.513 5.791 7.200 7.200 7.200 5896 1.523 5.908 7.200 7.200 7.200 I set the short-range VDW and electrostatic cutoffs=1.0 nm, the distance between the outside of protein and the edge of box is 1.0 nm. the Minimum distance to periodic image ranges from 1.5 nm to 4.2 nm from the data above. While the deal value should be at least 2.0 nm, which is double the cutoff. Do anyone knows the simulation is normal and if a protein has seen its periodic image during simulation?
It has not seen its periodic image with cutoffs = 1.0 nm. You have a very thin shell of water around the protein, though, which means there could be some artificial ordering, but whether or not that's enough to seriously perturb the dynamics is not immediately clear.
which group should I choose when i using gmx mindist, protein, C-alpha or some else?
Protein. You need to verify that all protein atoms behaved correctly. CA atoms are unlikely to ever see their own periodic images unless you have done something horribly wrong in setting up your box.
-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.