[gmx-users] restarting a run using tpbconv
Mark.Abraham at anu.edu.au
Sun Jul 22 04:00:06 CEST 2007
Yang Ye wrote:
> The velocity is in the trr file. How many frames you have in
> protein.trr? What's its last frame?
> You also need to supply the energy file to tpbconv.
For an exact restart you need a frame with positions, velocities, and
for (e.g.) pressure coupling, an energy file. See section 7.3 for the
.mdp options that control how often these get output. You're stuck with
whatever problem your previous choices have created, however. The energy
file will not create velocities...
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