[gmx-users] different checkpoint from remd after crash

[andrea spitaleri]

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

-- 
-------------------------------------------------------------
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
-------------------------------------------------------------
--------------------------------------------------------------------------
LA TUA CURA E' SCRITTA NEL TUO DNA. AL SAN RAFFAELE LA STIAMO REALIZZANDO.
AIUTA LA RICERCA, DAI IL TUO 5XMILLE - CF: 07636600962
info:www.5xmille at hsr.it - www.5xmille.org

Disclaimer added by CodeTwo Exchange Rules 2007	
http://www.codetwo.com