[gmx-users] restarting REMD checkpoint gmx-cvs

gportel at gwdg.de gportel at gwdg.de
Wed Sep 17 12:34:18 CEST 2008

Hi users,

I would like to restart some REMD simulations done with the cvs code with
the new checkpoint feature,  but I'm unsure if I'm doing it right. Each
replica has its own state#.cpt file, but it seems to me that the -cpi
option of the cvs mdrun (at version 3.3.99_development_20080718) only
allows one checkpoint file. Is that enough for a correct restart? I did
some tests, and it does restart the dynamics, however I'm not sure if it's
done ok. Why then, do we get a checkpoint file for each replica?



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