plumed 1.3 with gromacs 4.5.5 – use mdrun -rerun instead of the plumed driver?

[jan...@gmail.com]

Hi,

Is it legitimate to use mdrun -rerun some.xtc -plumed plumed.dat instead of the driver?

I'm not storing velocities. I've executed the mdrun -rerun and the COLVAR was generated successfully, no warnings. The time, cv1 and cv2 columns are the same as COLVAR generated during the the original welltempered run (used to produce the some.xtc, post processed here).
However, the last column "vbias" is different.


Thanks,

- Jan

[Carlo Camilloni]

Hi,

yes it is a practical way to analyse trajectories with gromacs and plumed.

If your run was a metadynamics I think that the recalculated bias will be probably wrong.

Carlo

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