[gmx-users] tpbconv to extend a simulation

Juliette N. joojoojooon at gmail.com
Tue Mar 6 16:47:27 CET 2012

Hello all,

I read the online instruction on how to extend a run. I just wanted to
double check the procedure because of the NOTE below after issuing

tpbconv –f old.trr -s old.tpr -e old.edr -o old-extend.tpr -until 10000

NOTE: Reading the state from trajectory is an obsolete feaure of tpbconv.
      Continuation should be done by loading a checkpoint file with mdrun -cpi
      This guarantees that all state variables are transferred.
      tpbconv is now only useful for increasing nsteps,
      but even that can often be avoided by using mdrun -maxh

Modifying ir->bContinuation to TRUE
NOTE: The simulation uses pressure coupling and/or stochastic dynamics.
tpbconv can not provide binary identical continuation.
If you want that, supply a checkpoint file to mdrun

then used cpi option to include checkpoint file :

mdrun -deffnm old-extend -s -o -c -g -e -x -cpi old.cpt

Am I doing things correctly?


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