Re: [gmx-users] converting xtc to pdb without need to tpr file using trjconv
Thanks a lot Justin Neda - Original Message - From: Justin Lemkul To: gmx-us...@gromacs.org Sent: Mon, 07 Aug 2017 19:08:05 +0430 (IRDT) Subject: Re: [gmx-users] converting xtc to pdb without need to tpr file using trjconv On 8/7/17 2:42 AM, Neda Rafiee wrote: > Dear users, > Anyone knows how can I use trjconv to convert an xtc file to pdb format > without need to tpr file ? trjconv does accept PDB files to -s but then you don't get PBC or connectivity information. You need to provide some source of atom and residue names, because none of that is in an XTC file. -Justin -- == Justin A. Lemkul, Ph.D. Assistant Professor Virginia Tech Department of Biochemistry 303 Engel Hall 340 West Campus Dr. Blacksburg, VA 24061 jalem...@vt.edu | (540) 231-3129 http://www.biochem.vt.edu/people/faculty/JustinLemkul.html == -- 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] converting xtc to pdb without need to tpr file using trjconv
On 8/7/17 2:42 AM, Neda Rafiee wrote: Dear users, Anyone knows how can I use trjconv to convert an xtc file to pdb format without need to tpr file ? trjconv does accept PDB files to -s but then you don't get PBC or connectivity information. You need to provide some source of atom and residue names, because none of that is in an XTC file. -Justin -- == Justin A. Lemkul, Ph.D. Assistant Professor Virginia Tech Department of Biochemistry 303 Engel Hall 340 West Campus Dr. Blacksburg, VA 24061 jalem...@vt.edu | (540) 231-3129 http://www.biochem.vt.edu/people/faculty/JustinLemkul.html == -- 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] converting xtc to pdb without need to tpr file using trjconv
Dear users, Anyone knows how can I use trjconv to convert an xtc file to pdb format without need to tpr file ? Thanks, Neda -- 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.
