[gmx-users] Can I put b-factor into xtc file?

ZHANG Cheng 272699575 at qq.com
Thu Feb 1 22:37:19 CET 2018

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";<272699575 at qq.com>;
Date:  Fri, Feb 2, 2018 04:44 AM
To:  "gromacs.org_gmx-users"<gromacs.org_gmx-users at 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

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