[gmx-users] tpbconv subset

John Shultz jackygrahamez at gmail.com
Sun May 23 22:51:54 CEST 2010


I want to run a subset of an original trajectory. I know how to get
the tpr consisting of the subset. How do I modify the simulation with
a new mdp file and then run the mdrun? I was referencing these
instructions

http://manual.gromacs.org/current/online/tpbconv.html
3nd. by creating a tpx file for a subset of your original tpx file,
which is useful when you want to remove the solvent from your tpx
file, or when you want to make e.g. a pure Ca tpx file. WARNING: this
tpx file is not fully functional.



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