[gmx-users] continuation options

Daniel Larsson larsson at xray.bmc.uu.se
Tue Nov 11 14:50:46 CET 2008

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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