Thank you Mark for this fascinating tng format. I think I could not modify it using C/C++ at this moment.
For your "easier approach", do you mean I can convert xtc to pdb frame with b-factor assigned, if I provide the b-factor file? How to do this? ------------------ Original ------------------ From: "ZHANG Cheng";<272699...@qq.com>; Date: Fri, Feb 2, 2018 04:44 AM To: "gromacs.org_gmx-users"<gromacs.org_gmx-users@maillist.sys.kth.se>; Subject: Can I put b-factor into xtc file? Dear Gromacs, I have residue-based b-factor values for a protein. In the past, they were assigned to the b-factor columns of pdb files. It would take a lot of space if I extract all the pdb files. As the pdb files come from the xtc file, I wonder, if I can modify the xtc file directly? Thank you. Yours sincerely Cheng -- 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.
