With Gromacs 4.0 I get this message:
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
Is it possible to extend a trajectory with mdrun, a checkpoint file
and a new tpr-file? E.g:
tpbconv -s original.tpr -f original.trr -e original.edr -o
extension.tpr -extend 10000
mdrun -s extension.tpr -cpi original.cpt
Wouldn't it be nice if one could feed tpbconv with a checkpoint file
to generate a tpr file?
- Daniel
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