Hi there,
I am performing a remd (8 replica) using gromacs-4.5.3
Unfortunately, the job crashed for a problem with our cluster. We attempted to restart the
simulation using the checkpoint files, but two on the eight have different time frame.
To restart the simulation, I used the old feature of tpbconv, i.e. cut the all trr files to the same
time, regenerate new tpr files from them.
I am wondering whether there is a smart way to proceed in that situation, i.e. generate a new
checkpoint file from the trr.
thanks in advance
and
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Andrea Spitaleri PhD
Dulbecco Telethon Institute c/o Fondazione Centro San Raffaele
Centro di Genomica Traslazione e Bioinformatica
Biomolecular NMR Laboratory Dibit2 Basilica 3A2
Via Olgettina 58
20132 Milano
Italy
Tel: 0039-0226434348
Fax: 0039-0226434153
http://sites.google.com/site/andreaspitaleri/
http://biomolnmr.org/
http://www.linkedin.com/in/andreaspitaleri
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