Re: [gmx-users] VMD movie making-remove water molecules from .trr after a simulation
On 3/11/19 10:42 PM, mary ko wrote: Thank you Justin. Is it possible to choose protein and ligand separately (e.g. 1|13) in the trjconv, since I chose protein-ligand subgroup which was taken as a whole and ligand can not be distinguished individually ? Or should I do any modifications in VMD ? I don't understand the assertion that the ligand "cannot be distinguished individually." You can save whatever coordinates you want using trjconv. How you visualize them is a separate issue, and perhaps one better suited for the VMD users mailing list. -Justin On Monday, March 11, 2019, 6:32:22 PM EDT, Justin Lemkul wrote: On 3/11/19 6:01 PM, mary ko wrote: Dear all How can I make a movie from a protein-ligand simulation in VMD? I opened complex.pdb and md-fit.trr and the movie is shown but due to the large number of water molecules it freezes after some frames. How can I remove solvent molecules from the md-fit.trr? Any other suggestions how to make the movie without freezing? Use trjconv to save whatever subset of coordinates you want. -Justin -- == Justin A. Lemkul, Ph.D. Assistant Professor Office: 301 Fralin Hall Lab: 303 Engel Hall Virginia Tech Department of Biochemistry 340 West Campus Dr. Blacksburg, VA 24061 jalem...@vt.edu | (540) 231-3129 http://www.thelemkullab.com == -- 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.
Re: [gmx-users] VMD movie making-remove water molecules from .trr after a simulation
Thank you Justin. Is it possible to choose protein and ligand separately (e.g. 1|13) in the trjconv, since I chose protein-ligand subgroup which was taken as a whole and ligand can not be distinguished individually ? Or should I do any modifications in VMD ? On Monday, March 11, 2019, 6:32:22 PM EDT, Justin Lemkul wrote: On 3/11/19 6:01 PM, mary ko wrote: > Dear all > How can I make a movie from a protein-ligand simulation in VMD? I opened > complex.pdb and md-fit.trr and the movie is shown but due to the large > number of water molecules it freezes after some frames. How can I remove > solvent molecules from the md-fit.trr? Any other suggestions how to make the > movie without freezing? Use trjconv to save whatever subset of coordinates you want. -Justin -- == Justin A. Lemkul, Ph.D. Assistant Professor Office: 301 Fralin Hall Lab: 303 Engel Hall Virginia Tech Department of Biochemistry 340 West Campus Dr. Blacksburg, VA 24061 jalem...@vt.edu | (540) 231-3129 http://www.thelemkullab.com == -- 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.
Re: [gmx-users] VMD movie making-remove water molecules from .trr after a simulation
On 3/11/19 6:01 PM, mary ko wrote: Dear all How can I make a movie from a protein-ligand simulation in VMD? I opened complex.pdb and md-fit.trr and the movie is shown but due to the large number of water molecules it freezes after some frames. How can I remove solvent molecules from the md-fit.trr? Any other suggestions how to make the movie without freezing? Use trjconv to save whatever subset of coordinates you want. -Justin -- == Justin A. Lemkul, Ph.D. Assistant Professor Office: 301 Fralin Hall Lab: 303 Engel Hall Virginia Tech Department of Biochemistry 340 West Campus Dr. Blacksburg, VA 24061 jalem...@vt.edu | (540) 231-3129 http://www.thelemkullab.com == -- 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.
[gmx-users] VMD movie making-remove water molecules from .trr after a simulation
Dear all How can I make a movie from a protein-ligand simulation in VMD? I opened complex.pdb and md-fit.trr and the movie is shown but due to the large number of water molecules it freezes after some frames. How can I remove solvent molecules from the md-fit.trr? Any other suggestions how to make the movie without freezing? Thank you. -- 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.
