------------------------------------------------------------------ From:孙业平 <sunyep...@aliyun.com> Sent At:2019 Jul. 3 (Wed.) 17:27 To:gromacs <gmx-us...@gromacs.org> Subject:Re: [gmx-users] how to visualize gromacs trajectory
Hi, Steph I used the following command to repair the trajectory: gmx trjconv -s md_0_10.tpr -f md_0_10.xtc -o md_0_10_center.xtc -center -pbc mol -ur compact the bond stretching has disappeared, but the subunits of the protein seperate from each other. How to deal with this? Would it be useful to repeat the trjconv command? Yeping ------------------------------------------------------------------ From:Stephani Macalino <stephanimacal...@gmail.com> Sent At:2019 Jul. 3 (Wed.) 12:24 To:gromacs <gmx-us...@gromacs.org> Subject:Re: [gmx-users] how to visualize gromacs trajectory Hello, It sounds like you have to fixed broken molecules and have problem with boundary conditions. After doing the MD, you need to fix your trajectory first before doing visualization. Check this link for a workflow: http://www.gromacs.org/Documentation/Terminology/Periodic_Boundary_Conditions And this: http://manual.gromacs.org/documentation/2018/onlinehelp/gmx-trjconv.html for detailed trjconv command options. Regards, Steph On Wed, 3 Jul 2019 at 12:21, Sun Yeping <yepingsu...@gmail.com> wrote: > Dear all, > > I wish to know what is the best way to visualize gromacs trajectory. > > When I load a gromacs trajectory into VMD, I find some of the water > molecules and some part of the protein in the system are streched and the > structure become weild and cannot be properly analyzed. > > I searched google and found there is a gromacs plugin for vmd, but I don't > know whether it will help improve gromcas trajectory visualization ( > > https://www.ks.uiuc.edu/Research/vmd/plugins/updates/vmd192_gromacs_update1/ > ). > > I also found there is a gromcas plugin for pymol ( > https://bioexcel.eu/run-gromacs-within-pymol-with-dynamics/). But it seems > to be used for simulation. It doesn't seem to be used to load and visualize > a extraneous the gromacs trajectory. > > What are your suggestion? Thank you in advance. > > Yeping > -- > 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. -- 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. -- 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.