[gmx-developers] how to extend a run using tpbconv?

andrea spitaleri spitaleri.andrea at hsr.it
Fri Sep 12 16:07:26 CEST 2008

Hi then,
I see that now gromacs can read checkpoint file. Which is now the right procedure to extend a 
simulation using tpbconv?

1. tpbconv -s file.tpr -f file.cpt -extend 1000 -o new
1. tpbconv -s file.tpr -f file.trr -extend 1000 -o new

2. mdrun -s new
2. mdrun -s new -cpi file.cpt

Then, do I need to keep the same number of cpus of the previous run or I can change?

thanks in advance



Andrea Spitaleri PhD
Dulbecco Telethon Institute
c/o DIBIT Scientific Institute
Biomolecular NMR, 1B4
Via Olgettina 58
20132 Milano (Italy)
Tel: 0039-0226434348/5622/3497/4922
Fax: 0039-0226434153

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