[gmx-users] replica exchange data in cpt file

francesco oteri francesco.oteri at gmail.com
Sat Mar 16 12:07:54 CET 2013


Dear gromacs users,
I ran a REMD on a HPC cluster equipped with a queue system.
For this reason I carried out the  simulation dividing it in chuncks.
Because of this, each run started using the .cpt file from the previous one.

The simulation ran fine, but I noticed that the informations regarding
attempts
and probabilities are not stored so in each .log the data restart from 0
like
a new simulation.

Have I done something wrong or is it a known (except to me) issue?

Francesco



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